4-(3-Thienyl)benzoic acid

HCID 736862

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Basic information

CAS: 29886-64-4
Standard SMILES: O=C(O)c1ccc(-c2ccsc2)cc1
InChIKey: FISAUHGRILVMDP-UHFFFAOYSA-N
Molecular formula: C11H8O2S
Average molar mass: 204.25 g/mol
Monoisotopic mass: 204.0245005

Names & identifiers

Preferred name: 4-(3-Thienyl)benzoic acid
IUPAC: 4-thiophen-3-ylbenzoic acid
English name: 4-(3-Thienyl)benzoic acid
Molecular formula: C11H8O2S
Molecular weight: 204.24

Names & synonyms

4-(3-thienyl)benzoic acid29886-64-44-(Thiophen-3-yl)benzoic acidDTXSID40353123RefChem:513406DTXCID50304186845-130-64-thiophen-3-ylbenzoic acid4-Thiophen-3-yl-benzoic acid4-thien-3-ylbenzoic acidMFCD037835594-(3-thienyl)-benzoic acid

Show more names

AKOS B025037ART-CHEM-BB B025037RARECHEM AL BE 1418

Benzoic acid, 4-(3-thienyl)-Maybridge3_004545BUTTPARK 99\57-69EJDAKOS BAR-0204SCHEMBL2036274-(Thiophen-3-yl)benzoicacidCHEMBL3593494

Database identifiers

CAS: 29886-64-4
PubChem CID: 736862
DTXSID: DTXSID40353123
ChEMBL: CHEMBL3593494
EC Number: 845-130-6
Nikkaji: J1.224.845H

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 65.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 209

Physicochemical properties

Melting point: 282 °C · 282 °C
Boiling point: 344.6 · 344.6±25.0 °C(Predicted)
Density: 1.303 · 1.303±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
pka: 4.22 · 4.22±0.10(Predicted)
Appearance: White to off-white Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 227 · H227
Precautionary statements: 501 · P501-P210-P280-P370+P378-P403+P235
Hazard Codes: Xi,Xn
Risk Statements: 22 · 22
Hazard Note: Irritant

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)

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