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99-05-8 Structure

Identification	More
[Name] 3-Aminobenzoic acid
[CAS] 99-05-8
[Synonyms] 1-AMINO-3-CARBOXYBENZENE 3-AMINOBENZOIC ACID 3-CARBOXYANILINE AKOS BBS-00004300 AMINOBENZOIC-3 ACID H-3-ABZ-OH H-M-ABZ-OH M-AMINOBENZOIC ACID RARECHEM AL BO 0235 3-Aminobenzoesαure 3-aminobenzoic 3-amino-benzoicaci Aniline-3-carboxylic acid aniline-3-carboxylicacid Benzaminicacid Benzoic acid, m-amino- Benzoicacid,3-amino- Maba m-amino-benzoicaci m-Carboxyaniline
[EINECS(EC#)] 202-724-4
[Molecular Formula] C7H7NO2
[MDL Number] MFCD00007795
[Molecular Weight] 137.14
[MOL File] 99-05-8.mol

Chemical Properties	Back Directory
[Appearance] White to off white crystalline powder
[Melting point ] 178-180 °C(lit.)
[Boiling point ] 251.96°C (rough estimate)
[density ] 1,51 g/cm³
[refractive index ] 1.5323 (estimate)
[Fp ] 150 °C
[storage temp. ] Store at 0°C
[solubility ] 5.9 g/L (15°C)
[form ] Powder
[pka] 4.78(at 25℃)
[color ] White-brownish to beige-brown
[Odor] Odorless
[Water Solubility ] 5.9 g/L (15 ºC)
[Merck ] 14,421
[BRN ] 471603
[Henry's Law Constant] 3.7×10⁶ mol/(m³Pa) at 25℃, Ebert et al. (2023)
[InChI] 1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)
[InChIKey] XFDUHJPVQKIXHO-UHFFFAOYSA-N
[SMILES] Nc1cccc(c1)C(O)=O
[LogP] 0.650
[Uses] Dye intermediate.
[CAS DataBase Reference] 99-05-8(CAS DataBase Reference)
[NIST Chemistry Reference] Benzoic acid, 3-amino-(99-05-8)
[EPA Substance Registry System] 99-05-8(EPA Substance)

Safety Data	Back Directory
[Symbol(GHS) ] GHS07
[Signal word ] Warning
[Hazard statements ] H302-H315-H319-H335
[Precautionary statements ] P280a-P304+P340-P405-P501a-P280-P301+P312+P330-P304+P340+P312-P305+P351+P338-P337+P313-P261-P264-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
[Hazard Codes ] Xn,Xi
[Risk Statements ] R22:Harmful if swallowed. R36/37/38:Irritating to eyes, respiratory system and skin .
[Safety Statements ] S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice . S37/39:Wear suitable gloves and eye/face protection . S36:Wear suitable protective clothing .
[WGK Germany ] 2
[RTECS ] DG1225000
[TSCA ] Yes
[REACH Registrations] Active
[HS Code ] 29224995
[Storage Class] 11 - Combustible Solids

Raw materials And Preparation Products	Back Directory
[Raw materials] Iron-->Water-->Palladium chloride-->Sodium benzoate-->3-Nitrobenzoic acid
[Preparation Products] 3-Chlorosulfonyl-benzoic acid methyl ester-->3-(Methanesulfonylamino)benzoic acid-->2-Trifluoromethylquinoline-7-carboxylic acid-->3-Amino-2,4,6-triiodobenzoic acid-->3-(1H-Pyrazol-1-yl)benzoic acid-->Quinoline-5-carboxylic acid-->disodium 3,3'-[carbonylbis[imino(3-methoxy-4,1-phenylene)azo]]dibenzoate-->Methyl 3-aminobenzoate-->3-Iodobenzoic acid-->Ethyl 3-aminobenzoate-->3-Aminobenzylalcohol-->3-[[[(2S,4S)-4-Mercapto-1-(4-nitrobenzyloxy)carbonyl-2-pyrrolidinyl]carbonyl]amino]benzoic acid-->3-(Methylthio)benzoic acid-->3-Aminobenzoylmethylamide-->Fmoc-3-aminobenzoic acid-->Boc-3-aminobenzoic acid-->3-[[4-Amino-9,10-dihydro-9,10-dioxo-3-(sodiosulfo)anthracen-1-yl]amino]benzoic acid ethyl ester-->Benzoic acid, 3-[[1-hydroxy-6-[[[[5-hydroxy-6-[(2-methoxyphenyl)azo]-7-sulfo-2-naphthalenyl]amino]carbonyl]amino]-3-sulfo-2-naphthalenyl]azo]-, trisodium salt-->DIRECT ORANGE 29

Material Safety Data Sheet(MSDS)	Back Directory
[msds information] 3-Aminobenzoic acid(99-05-8).msds

Hazard Information	Back Directory
[Chemical Properties] White to off white crystalline powder
[Definition] ChEBI: 3-aminobenzoic acid is an aminobenzoic acid carrying an amino group at position 3. It is functionally related to a benzoic acid. It is a conjugate acid of a 3-aminobenzoate.
[Preparation] 3-Aminobenzoic acid is prepared by the reduction of 3-nitrobenzoic acid and used in dye syntheses. Its derivative N,N-dimethyl-3- aminobenzoic acid is also used in the production of dyes.
[General Description] 3-Aminobenzoic acid, popularly known as Mesalazine Impurity E, is a related compound of anti-inflammatory agent Mesalazine. Mesalazine belongs to a group of drugs referred to as aminosalicylates and is generally used in the treatment of inflammatory bowel disease. Pharmaceutical secondary standards for application in quality control, provide pharma laboratories and manufacturers with a convenient and cost-effective alternative to the preparation of in-house working standards.
[reaction suitability] reaction type: solution phase peptide synthesis
[Purification Methods] Crystallise the acid from water. [Beilstein 14 IV 1092.]

Spectrum Detail	Back Directory
[Spectrum Detail] 3-Aminobenzoic acid(99-05-8)MS 3-Aminobenzoic acid(99-05-8)¹HNMR 3-Aminobenzoic acid(99-05-8)IR1 3-Aminobenzoic acid(99-05-8)IR2 3-Aminobenzoic acid(99-05-8)Raman 3-Aminobenzoic acid(99-05-8)ESR

Well-known Reagent Company Product Information	Back Directory
[Acros Organics] 3-Aminobenzoic acid, 99+%(99-05-8)
[Alfa Aesar] 3-Aminobenzoic acid, 98%(99-05-8)
[Sigma Aldrich] 99-05-8(sigmaaldrich)
[TCI AMERICA] 3-Aminobenzoic Acid,>99.0%(T)(99-05-8)

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