5-Methylbenzo(b)thiophene

HCID 84346

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 14315-14-1
Standard SMILES: Cc1ccc2sccc2c1
InChIKey: DOHZWDWNQFZIKH-UHFFFAOYSA-N
Molecular formula: C9H8S
Average molar mass: 148.23 g/mol
Monoisotopic mass: 148.03467126

Names & identifiers

Preferred name: 5-Methylbenzo(b)thiophene
IUPAC: 5-methyl-1-benzothiophene
English name: 5-Methylthianaphthene
Molecular formula: C9H8S
Molecular weight: 148.22

Names & synonyms

5-Methylbenzo[b]thiophene14315-14-15-Methyl-1-benzothiopheneBenzo[b]thiophene, 5-methyl-5-Methylbenzo(b)thiopheneBenzothiophene, 5-mehylBenzo(b)thiophene, 5-methyl-DTXSID30745235-methyl-benzothiopheneEINECS 238-256-2RefChem:103176DTXCID7034670

Show more names

BUTTPARK 33\04-62Trofinetide Impurity 135-Methylbenzo[b]thiophene,98%5-Methylbenzobüthiophene, 96%

238-256-2DOHZWDWNQFZIKH-UHFFFAOYSA-N5-Methylthianaphthene5-methylbenzothiopheneMFCD000525095-Methyl-benzo[d]thiopheneSCHEMBL155613AKOS006220490

Database identifiers

CAS: 14315-14-1
PubChem CID: 84346
DTXSID: DTXSID3074523
ChEMBL: CHEMBL235508
EC Number: 238-256-2
Nikkaji: J130.652I

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 28.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 122

Physicochemical properties

Melting point: 35 · 35-36 °C
Boiling point: 71 · 71-73°C 0,6mm
Density: 1 · 1,111 g/cm3
refractive index: 1.615 · 1.6150 (estimate)
Flash point: 71 · 71-73°C/0.6mm
storage temp.: 2 · 2-8°C
form: Low Melting Mass
color: White
Water Solubility: Insoluble in water.
λmax: 303 nm · 303nm(Hexane)(lit.)
BRN: 109866 · 109866
CAS DataBase Reference: 14315 · 14315-14-1(CAS DataBase Reference)
NIST Chemistry Reference: 5 · Benzo[b]thiophene, 5-methyl-(14315-14-1)
EPA Substance Registry System: 5 · 5-Methylbenzo[b]thiophene (14315-14-1)
Symbol(GHS): 6 · GHS06
Signal word: Warning
Hazard statements: 301 · H301
Precautionary statements: 264 · P264-P270-P301+P310a-P321-P405-P501a
Hazard Codes: Xn
Risk Statements: 36 · 36/37/38-22
Safety Statements: 36 · 36/37/39-26-22
Hazard Note: Harmful
HS Code: 29309090 · 29309090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.