CAS 5211-01-8 3-Chloro-4-(methylthio)aniline (HCID 78886)

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Basic information

CAS: 5211-01-8
Standard SMILES: CSc1ccc(N)cc1Cl
InChIKey: AIUFATMGALKMOI-UHFFFAOYSA-N
Molecular formula: C7H8ClNS
Average molar mass: 173.66 g/mol
Monoisotopic mass: 173.00659794

Names & identifiers

Preferred name: 3-Chloro-4-(methylthio)aniline
IUPAC: 3-chloro-4-methylsulfanylaniline
English name: 3-Chloro-4-(methylthio)aniline
Molecular formula: C7H8ClNS
Molecular weight: 173.66

Names & synonyms

3-Chloro-4-(methylthio)aniline5211-01-83-chloro-4-(methylsulfanyl)aniline3-Chloro-4-methylsulfanyl-aniline3-chloro-4-methylsulfanylanilineMFCD000252143LS46K9NSY4-Amino-2-chlorothioanisoleEINECS 226-007-0UNII-3LS46K9NSYSCHEMBL3020630aniline, 3-chloro-4-methylthio-

Show more names

2-Chloro-4-Aminothioanisole

DTXSID50200119AKOS009453307SB37487Benzenamine, 3-chloro-4-(methylthio)-3-CHLORO-4-(METHYLTHIO)BENZENAMINECS-0265419NS00044723EN300-98446

Database identifiers

CAS: 5211-01-8
PubChem CID: 78886
DTXSID: DTXSID50200119
UNII: 3LS46K9NSY
EC Number: 226-007-0
Nikkaji: J297.943H

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 51.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 110

Physicochemical properties

Melting point: 73 · 73-75 °C(Solv: ethyl ether (60-29-7); ligroine (8032-32-4))
Boiling point: 297.3 · 297.3±25.0 °C(Predicted)
Density: 1.28 · 1.28±0.1 g/cm3(Predicted)
pka: 3.3 · 3.30±0.10(Predicted)
FDA UNII: 3 LS46K9NSY · 3LS46K9NSY
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 280 · P280-P305+P351+P338