CAS 6314-28-9 Benzo(b)thiophene-2-carboxylic acid (HCID 95864)

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Basic information

CAS: 6314-28-9
Standard SMILES: O=C(O)c1cc2ccccc2s1
InChIKey: DYSJMQABFPKAQM-UHFFFAOYSA-N
Molecular formula: C9H6O2S
Average molar mass: 178.21 g/mol
Monoisotopic mass: 178.00885043

Overview

for prevention of osteoporosis; structure given in first source

Names & identifiers

Preferred name: Benzo(b)thiophene-2-carboxylic acid
IUPAC: 1-benzothiophene-2-carboxylic acid
English name: Thianaphthene-2-carboxylic acid
Molecular formula: C9H6O2S
Molecular weight: 178.21

Names & synonyms

Benzo[b]thiophene-2-carboxylic acid6314-28-9Benzo(b)thiophene-2-carboxylic acidThionaphthene-2-carboxylic acidBL-5583Thionapthene-2-carboxylic acidHLR49221FQNSC-40258NSC-112990DTXSID60212485RefChem:118204DTXCID60134976

Show more names

BL 5583AKOS 92498BUTTPARK 86\18-03TIMTEC-BB SBB003763RARECHEM AL BE 0483Thianaphthene-2-carbbenzothiophene-2-carboxylicThiaphthene-2-carboxylic acidThianaphthene-2-carboxylicaci

Thianaphthene-2-carboxylic acid1-Benzothiophene-2-carboxylic acidtncaBenzothiophene-2-carboxylic acid2-benzo[b]thiophenecarboxylic acidMFCD00051636DivK1c_001383CHEMBL312607

Database identifiers

CAS: 6314-28-9
PubChem CID: 95864
DTXSID: DTXSID60212485

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 65.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 193

Physicochemical properties

Melting point: 241 · 241-244 °C (lit.)
Boiling point: 280.44 °C · 280.44°C (rough estimate)
Density: 1.3242 · 1.3242 (rough estimate)
refractive index: 1.548 · 1.5480 (estimate)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: powder to crystal
pka: 3.48 · 3.48±0.30(Predicted)
color: White to Light yellow
Water Solubility: Soluble in ethanol, acetone and chloroform. Insoluble in water.
Merck: 14 · 14,9345
BRN: 124613 · 124613
InChI: InChI=1S/C9H6O2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5H,(H,10,11)
InChIKey: DYSJMQABFPKAQM-UHFFFAOYSA-N
SMILES: C12=CC=CC=C1C=C(C(O)=O)S2
CAS DataBase Reference: 6314 · 6314-28-9(CAS DataBase Reference)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29349990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 37/39-26-36
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications

UsesThianaphthene-2-carboxylic acid may be used for the fabrication of carboxylated conducting polymer/CNTs (carbon nanotubes) composites thin films.

General DescriptionThianaphthene-2-carboxylic acid, a benzothiophene, is a heterocyclic sulfur compound. It undergoes degradation (23%) by employing a mixture of washed cells of Rhodococcus erythropolis DS-3 and Gordonia sp. C-6.