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645-54-5

645-54-5 Structure

645-54-5 Structure
IdentificationBack Directory
[Name]

2-PHENYLETHANETHIOAMIDE
[CAS]

645-54-5
[Synonyms]

NSC 52357
NSC 235948
Phenylacetothioamide
OTAVA-BB BB7018890438
Benzeneethanethioamide
2-PHENYLETHANETHIOAMIDE
Acetamide, 2-phenylthio-
2-Phenylthioacetamide>
2-Phenylthioacetamide, 97%
[Molecular Formula]

C8H9NS
[MDL Number]

MFCD00022177
[MOL File]

645-54-5.mol
[Molecular Weight]

151.23
Chemical PropertiesBack Directory
[Melting point ]

96-98°C
[Boiling point ]

277.3±33.0℃ (760 Torr)
[density ]

1.155±0.06 g/cm3 (20 ºC 760 Torr)
[Fp ]

121.5±25.4℃
[form ]

powder to crystal
[pka]

13.10±0.29(Predicted)
[color ]

White to Orange to Green
[Water Solubility ]

Slightly Soluble in water (1.8 g/L) (25°C).
[InChI]

InChI=1S/C8H9NS/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10)
[InChIKey]

CJXBHFANXQMZBF-UHFFFAOYSA-N
[SMILES]

C1(CC(N)=S)=CC=CC=C1
Safety DataBack Directory
[Symbol(GHS) ]

Skull and Crossbones (GHS06)
GHS06
[Signal word ]

Warning
[Hazard statements ]

H301-H315-H319-H335
[Precautionary statements ]

P261-P280a-P301+P310a-P305+P351+P338-P405-P501a
[HazardClass ]

IRRITANT
[HS Code ]

2924190090
Hazard InformationBack Directory
[Uses]

2-Phenylthioacetamide find extensive use in organic synthesis. N-bromo and N-chloro succinimides are halogenating agents. Phthalimides are used in the synthesis of primary amines.
[Synthesis Reference(s)]

The Journal of Organic Chemistry, 58, p. 4742, 1993 DOI: 10.1021/jo00069a046
Synthesis, p. 887, 1979 DOI: 10.1055/s-1979-28861
Spectrum DetailBack Directory
[Spectrum Detail]

2-PHENYLETHANETHIOAMIDE(645-54-5)1HNMR
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