5-Phenylfuran-2-carboxylic acid

HCID 736255

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Basic information

CAS: 52938-97-3
Standard SMILES: O=C(O)c1ccc(-c2ccccc2)o1
InChIKey: GUOMINFEASCICM-UHFFFAOYSA-N
Molecular formula: C11H8O3
Average molar mass: 188.18 g/mol
Monoisotopic mass: 188.04734412

Names & identifiers

Preferred name: 5-Phenylfuran-2-carboxylic acid
IUPAC: 5-phenylfuran-2-carboxylic acid
English name: 5-PHENYL-2-FUROIC ACID
Molecular formula: C11H8O3
Molecular weight: 188.18

Names & synonyms

5-phenylfuran-2-carboxylic acidRefChem:537719626-814-152938-97-35-Phenyl-2-furoic acid5-Phenyl-2-furancarboxylic AcidMFCD004563045-Phenyl-furan-2-carboxylic acidCHEMBL2006662-Furancarboxylic acid, 5-phenyl-5-phenyl furoic acidChemDiv3_014318

Show more names

AKOS B025035AKOS BAR-0049ASISCHEM V38284IFLAB-BB F0850-6681ART-CHEM-BB B025035TIMTEC-BB SBB009726RARECHEM AL BE 0884LABOTEST-BB LT005691285-Phenyl-2-furoic acid 97%

SCHEMBL3072825-Phenyl-furan-2-carbonsaeureSCHEMBL275721555-Phenyl-2-furoic acid, 97%DTXSID80352978GUOMINFEASCICM-UHFFFAOYSA-NHMS1513K18CCA93897

Database identifiers

CAS: 52938-97-3
PubChem CID: 736255
DTXSID: DTXSID80352978
ChEMBL: CHEMBL200666
EC Number: 626-814-1
Nikkaji: J959.106K

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 50.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 209

Physicochemical properties

Melting point: 150 · 150-154 °C (lit.)
Boiling point: 368.2 · 368.2±30.0 °C(Predicted)
Density: 1.254 · 1.254±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
form: powder to crystal
pka: 3.15 · 3.15±0.10(Predicted)
color: White to Light yellow
InChI: 1S/C11H8O3/c12-11(13)10-7-6-9(14-10)8-4-2-1-3-5-8/h1-7H,(H,12,13)
InChIKey: GUOMINFEASCICM-UHFFFAOYSA-N
SMILES: OC(=O)c1ccc(o1)-c2ccccc2
CAS DataBase Reference: 52938 · 52938-97-3(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P264-P270-P301+P312-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn,Xi
Risk Statements: 22 · 22-36/37/38
Safety Statements: 26 · 26-36/37
WGK Germany: 3 · 3
Hazard Note: Irritant
HS Code: 2932190090 · 2932190090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (95.5%): 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 44 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.