CAS 23967-97-7 4-Methylthiophen-3-amine (HCID 5743396)

Substructure search Find similar structures

Basic information

CAS: 23967-97-7
Standard SMILES: Cc1cscc1N
InChIKey: HFOFPDGUBCVRIQ-UHFFFAOYSA-N
Molecular formula: C5H7NS
Average molar mass: 113.18 g/mol
Monoisotopic mass: 113.0299204

Names & identifiers

Preferred name: 4-Methylthiophen-3-amine
IUPAC: 4-methylthiophen-3-amine
English name: 3-Amino-4-methylthiophene
Molecular formula: C5H7NS
Molecular weight: 113.18

Names & synonyms

4-methylthiophen-3-amine23967-97-7DTXSID20420882RefChem:294702DTXCID603717283-Amino-4-methylthiophene3-Thiophenamine, 4-methyl-4-METHYL-3-THIOPHENAMINEMFCD09907775SCHEMBL1163377SCHEMBL3073624SCHEMBL17431589

Show more names

4-METHYLTHIOPHEN-3-AMINE(WXG00499)

SCHEMBL28125289HFOFPDGUBCVRIQ-UHFFFAOYSA-NAKOS006311166SB16009DB-083016CS-0005578EN300-100348

Database identifiers

CAS: 23967-97-7
PubChem CID: 5743396
DTXSID: DTXSID20420882
Nikkaji: J365.249A

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 54.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 7
Formal charge: 0
Complexity: 65

Physicochemical properties

Boiling point: 246.7 · 246.7±20.0 °C(Predicted)
Density: 1.161 · 1.161±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
pka: 4.12 · 4.12±0.10(Predicted)
InChI: InChI=1S/C5H7NS/c1-4-2-7-3-5(4)6/h2-3H,6H2,1H3
InChIKey: HFOFPDGUBCVRIQ-UHFFFAOYSA-N
SMILES: CC1=CSC=C1N
Symbol(GHS): 7 · GHS07,GHS08
Signal word: Danger
Hazard statements: 302 · H302-H340-H351
Precautionary statements: 501 · P501-P270-P202-P201-P264-P280-P308+P313-P301+P312+P330-P405
HS Code: 2934999090 · 2934999090

Safety & regulation

Safety data

hs_code: 2934999090
Signal word: Danger
Symbol(GHS): GHS07,GHS08
Hazard statements: H302-H340-H351
Precautionary statements: P501-P270-P202-P201-P264-P280-P308+P313-P301+P312+P330-P405