ChemicalBook--->CAS DataBase List--->99-54-7

99-54-7

99-54-7 Structure

99-54-7 Structure
IdentificationMore
[Name]

3,4-Dichloronitrobenzene
[CAS]

99-54-7
[Synonyms]

1,2-DICHLORO-4-NITROBENZENE
3,4-DCNB
3,4-DICHLORO-1-NITROBENZENE
3,4-DICHLORONITROBENZENE
ASYM-NITRO-O-DICHLOROBENZENE
LABOTEST-BB LT00436959
1,2-dichloro-4-nitro-benzen
1-Nitro-3,4-dichlorobenzene
3,4-dichlornitrobenzen
3,4-dichloronitrobenzen(czech)
ai3-03268(usda)
dichloro-1,2nitro-4benzene
3,4-DICHLORONITROBENZENE PESTANAL
3,4-Dichlornitrobenzene
4-Chloro-o-dichlorobenzene
1,2-Dichloro-4-nitrobenzene,99%
Benzene, 1,2-dichloro-4-nitro-
3,4-Dichlor-1-nitrobenzol
3,4-Dichluoronitrobenzene
3,4-Dichloronitrobenzene, asym.-Nitro-o-dichlorobenzene
[EINECS(EC#)]

202-764-2
[Molecular Formula]

C6H3Cl2NO2
[MDL Number]

MFCD00007207
[Molecular Weight]

192
[MOL File]

99-54-7.mol
Chemical PropertiesBack Directory
[Appearance]

colourless to yellow crystals or beige powder
[Melting point ]

39-41 °C(lit.)
[Boiling point ]

255-256 °C(lit.)
[bulk density]

750kg/m3
[density ]

1.48 g/cm3 (55℃)
[vapor pressure ]

0.01 hPa (20 °C)
[refractive index ]

1.5929 (estimate)
[Fp ]

255 °F
[storage temp. ]

Store below +30°C.
[solubility ]

0.151g/l
[form ]

Crystalline Mass
[color ]

Yellow to brown
[Stability:]

Stable. Incompatible with strong oxidizing agents, strong bases.
[Water Solubility ]

151 mg/L (20 ºC)
[FreezingPoint ]

30~31℃
[BRN ]

1818163
[Henry's Law Constant]

1.2×100 mol/(m3Pa) at 25℃, Altschuh et al. (1999)
[InChI]

1S/C6H3Cl2NO2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H
[InChIKey]

NTBYINQTYWZXLH-UHFFFAOYSA-N
[SMILES]

[O-][N+](=O)c1ccc(Cl)c(Cl)c1
[CAS DataBase Reference]

99-54-7(CAS DataBase Reference)
[NIST Chemistry Reference]

Benzene, 1,2-dichloro-4-nitro-(99-54-7)
[EPA Substance Registry System]

99-54-7(EPA Substance)
Safety DataBack Directory
[Hazard Codes ]

Xn,N
[Risk Statements ]

R22:Harmful if swallowed.
R36:Irritating to the eyes.
R43:May cause sensitization by skin contact.
R51/53:Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment .
[Safety Statements ]

S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S36/37:Wear suitable protective clothing and gloves .
S61:Avoid release to the environment. Refer to special instructions safety data sheet .
S39:Wear eye/face protection .
[RIDADR ]

2811
[WGK Germany ]

3
[RTECS ]

CZ5250000
[Autoignition Temperature]

420 °C
[TSCA ]

Yes
[REACH Registrations]

Active
[HazardClass ]

9
[PackingGroup ]

III
[HS Code ]

29049085
[Storage Class]

11 - Combustible Solids
[Hazard Classifications]

Acute Tox. 4 Oral
Eye Irrit. 2
Skin Sens. 1
[Hazardous Substances Data]

99-54-7(Hazardous Substances Data)
[Toxicity]

LD50 orally in Rabbit: 643 mg/kg LD50 dermal Rat > 2000 mg/kg
Raw materials And Preparation ProductsBack Directory
[Raw materials]

1,2-Dichlorobenzene-->4-Chloronitrobenzene-->2,5-Dinitroaniline-->3,4-Dichlorophenylboronic acid, pinacol ester-->2,3-Dichloro-6-nitrobenzonitrile-->2,3-Dichloro-6-nitrobenzaldehyde-->2,3,4-Trichloronitrobenzene-->2-Chloro-5-nitrobenzoic acid-->2,3-Dichlorobenzaldehyde-->1,2,4-Trichloro-5-nitrobenzene-->2,3-Dichloronitrobenzene-->1-Chloro-3-nitrobenzene-->2,5-Dichloronitrobenzene
[Preparation Products]

Norfloxacin-->3,4-Dichloroaniline-->2-Chloro-4-nitrophenol-->Propanil-->Diuron-->3-Chloro-4-phenoxyaniline-->2,4-Dinitrophenol-->Rafoxanide
Hazard InformationBack Directory
[General Description]

Colorless crystals or light beige solid.
[Reactivity Profile]

Can react vigorously with oxidizing materials.
[Air & Water Reactions]

Insoluble in water.
[Fire Hazard]

This chemical is combustible.
[Chemical Properties]

colourless to yellow crystals or beige powder
[Uses]

1,2-Dichloro-4-nitrobenzene is an intermediate in the synthesis of agrochemicals. Studies have been conducted to use 1,2-Dichloro-4-nitrobenzene as an organic intermediate for the synthetic preparati on of ciprofloxacin (C482500).
[Uses]

1,2-Dichloro-4-nitrobenzene is an intermediate in the synthesis of agrochemicals. Studies have been conducted to use 1,2-Dichloro-4-nitrobenzene as an organic intermediate for the synthetic preparation of ciprofloxacin (C482500).
[Production Methods]

Nitration of 1,2-dichlorobenzene with mixed acid at 35 – 60 ℃ results in a mixture of 3-nitro (10 %) and 4-nitro (90 %) isomers, which are separated by crystallization. A more expensive process (two stages from chlorobenzene) is based on chlorination of molten 4-chloronitrobenzene (90 – 100 ℃) by a process similar to that used for 3- chloronitrobenzene production. Chlorination has the advantage of giving a pure product, but it cannot be used if the isomeric 1,2-dichloro-3-nitrobenzene is also required.
[Synthesis Reference(s)]

The Journal of Organic Chemistry, 42, p. 3494, 1977 DOI: 10.1021/jo00442a009
[Flammability and Explosibility]

Nonflammable
[Purification Methods]

Crystallise it from absolute EtOH. [Beilstein 5 IV 726.]
Material Safety Data Sheet(MSDS)Back Directory
[msds information]

3,4-DCNB(99-54-7).msds
Spectrum DetailBack Directory
[Spectrum Detail]

3,4-Dichloronitrobenzene(99-54-7)MS
3,4-Dichloronitrobenzene(99-54-7)1HNMR
3,4-Dichloronitrobenzene(99-54-7)13CNMR
3,4-Dichloronitrobenzene(99-54-7)IR1
3,4-Dichloronitrobenzene(99-54-7)IR2
3,4-Dichloronitrobenzene(99-54-7)IR3
3,4-Dichloronitrobenzene(99-54-7)IR
3,4-Dichloronitrobenzene(99-54-7)Raman
Well-known Reagent Company Product InformationBack Directory
[Acros Organics]

3,4-Dichloronitrobenzene, 95%(99-54-7)
[Alfa Aesar]

1,2-Dichloro-4-nitrobenzene, 99%(99-54-7)
[Sigma Aldrich]

99-54-7(sigmaaldrich)
[TCI AMERICA]

3,4-Dichloronitrobenzene,>97.0%(GC)(99-54-7)
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