CAS 23451-96-9 2-Amino-5-methylbenzene-1-thiol (HCID 323260)

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Basic information

CAS: 23451-96-9
Standard SMILES: Cc1ccc(N)c(S)c1
InChIKey: VUMZNLOQJGKGNE-UHFFFAOYSA-N
Molecular formula: C7H9NS
Average molar mass: 139.22 g/mol
Monoisotopic mass: 139.04557029

Names & identifiers

Preferred name: 2-Amino-5-methylbenzene-1-thiol
IUPAC: 2-amino-5-methylbenzenethiol
English name: 5-Methyl-2-aminobenzenethiol
Molecular formula: C7H9NS
Molecular weight: 139.22

Names & synonyms

2-amino-5-methylbenzene-1-thiolRefChem:464635832-524-82-amino-5-methylbenzenethiol23451-96-95-Methyl-2-aminobenzenethiolBenzenethiol, 2-amino-5-methyl-2-amino-5-methylthiophenol2-amino-5-methyl-benzenethiolMFCD11869010NSC-2821502-Mercapto-4-methylaniline

Show more names

2-Aminobenzothiol1-benzothiophen-2-aMine2-amino-5- methylbenzenethio2-Mercapto-4-methylbenzenamine2-AMINO-5-METHYLBENZENETHIOL(WXG01484)

ThiotoluidinNSC282150m-Toluenethiol, 6-amino-2-amino-5-methylbenzenthiolSCHEMBL1983476CHEMBL1971557DTXSID30314369VUMZNLOQJGKGNE-UHFFFAOYSA-N

Database identifiers

CAS: 23451-96-9
PubChem CID: 323260
DTXSID: DTXSID30314369
ChEMBL: CHEMBL1971557
UNII: 26PK7F39Q5
EC Number: 832-524-8
Nikkaji: J88.163E

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 27 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 94.9

Experimental & physicochemical properties

SpringerMaterials PropertiesDiamagnetic susceptibility

Physicochemical properties

Melting point: 85.8 · 85.8-87.3 °C
Boiling point: 116 °C · 116 °C(Press: 5 Torr)
Density: 1.154 · 1.154±0.06 g/cm3(Predicted)
pka: 8.84 · 8.84±0.10(Predicted)
FDA UNII: 26 PK7F39Q5 · 26PK7F39Q5
Symbol(GHS): 7 · GHS07,GHS05
Signal word: Danger
Hazard statements: 302 · H302-H314
Precautionary statements: 260 · P260-P264-P270-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

Signal word: Danger
Symbol(GHS): GHS07,GHS05
Hazard statements: H302-H314
Precautionary statements: P260-P264-P270-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501