Benzo(b)thiophene-3-carboxylic acid

HCID 601280

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Basic information

CAS: 5381-25-9
Standard SMILES: O=C(O)c1csc2ccccc12
InChIKey: DRBLTQNCQJXSNU-UHFFFAOYSA-N
Molecular formula: C9H6O2S
Average molar mass: 178.21 g/mol
Monoisotopic mass: 178.0088506

Names & identifiers

Preferred name: Benzo(b)thiophene-3-carboxylic acid
IUPAC: 1-benzothiophene-3-carboxylic acid
English name: 1-Benzothiophene-3-carboxylic acid
Molecular formula: C9H6O2S
Molecular weight: 178.21

Names & synonyms

Benzo[b]thiophene-3-carboxylic acidBenzo(b)thiophene-3-carboxylic acidRefChem:565181676-510-81-Benzothiophene-3-carboxylic acid5381-25-9benzothiophene-3-carboxylic acidMFCD01846406SCHEMBL72502STK3982301-Benzothiophene-3-carboxylic acid #AKOS000308267

Show more names

3-AcidSKL260AKOS B007499ART-CHEM-BB B007499TIMTEC-BB SBB007035RARECHEM AL BE 07123-benzothiophenecarboxylic acid3-CARBOXYLIC ACID BENZOTHIOPHENE

AS-5647SDCCGMLS-0065964.P001AC-24589SY021563Z199507040A7818BB 0256475FT-0607377

Database identifiers

CAS: 5381-25-9
PubChem CID: 601280
DTXSID: DTXSID50345034
EC Number: 676-510-8
Nikkaji: J81.019C

Properties

Computed structural properties

XLogP: 2.6
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: 174 °C · 174 °C
Boiling point: 305 · 305-309 °C
Density: 1.419 · 1.419±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: powder to crystal
pka: 3.35 · 3.35±0.10(Predicted)
color: White to Light yellow
CAS DataBase Reference: 5381 · 5381-25-9(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-37/39
HazardClass: IRRITANT
HS Code: 29339900 · 29339900

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (77.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 9 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (77.8%)

Safety data

hs_code: 29339900
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-37/39
hazard_class: IRRITANT
Hazard statements: H315-H319-H335
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a