2-Furancarboxylic acid, 5-methyl-

HCID 74710CAS 1917-15-3

Substructure search Find similar structures

Basic information

Standard SMILES: Cc1ccc(C(=O)O)o1
InChIKey: OVOCLWJUABOAPL-UHFFFAOYSA-N
Molecular formula: C6H6O3
Average molar mass: 126.11 g/mol
Monoisotopic mass: 126.03169405

Overview

5-methylfuran-2-carboxylic acid is a member of the class of furoic acids that is 2-furoic acid substituted at position 5 by a methyl group. It has a role as a human urinary metabolite and a rat metabolite.

Names & identifiers

Preferred name: 2-Furancarboxylic acid, 5-methyl-
IUPAC: 5-methylfuran-2-carboxylic acid
English name: 5-Methyl-2-furoic acid
Molecular formula: C6H6O3
Molecular weight: 126.11

Names & synonyms

5-methylfuran-2-carboxylic acid1917-15-32-Furancarboxylic acid, 5-methyl-5-Methyl-furan-2-carboxylic acid5-Methyl-2-furancarboxylic acidDTXSID5021627DTXCID701627CHEBI:899183J3M51P3V4NSC-35552NSC 35552RefChem:472760

Show more names

AKOS B000090ASISCHEM D13359TIMTEC-BB SBB005609RARECHEM AL BO 1465ASINEX-REAG BAS 027885575-Methyl-2-furoic acid 97%5-Methylfuran-2-Carboxyic acid

673-176-55-methyl-2-furoic acidMFCD000923595-Methylpyromucic acid5-Methylfuran-2-carboxylicacidSCHEMBL143244Tox21_202200CS-W002363

Database identifiers

CAS: 1917-15-3
PubChem CID: 74710
DTXSID: DTXSID5021627
ChEMBL: CHEMBL3183624
ChEBI: CHEBI:89918
UNII: 3J3M51P3V4
EC Number: 673-176-5
Nikkaji: J7.812C

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 50.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 121

Physicochemical properties

Melting point: 110 °C · 110 °C
Boiling point: 194.21 °C · 194.21°C (rough estimate)
Density: 1.2653 · 1.2653 (rough estimate)
refractive index: 1.4676 · 1.4676 (estimate)
storage temp.: 2 · 2-8°C
solubility: Chloroform (Slightly), Methanol (Slightly)
form: solid
pka: 3.41 · 3.41±0.10(Predicted)
color: Brown
InChI: 1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)
InChIKey: OVOCLWJUABOAPL-UHFFFAOYSA-N
SMILES: Cc1ccc(o1)C(O)=O
LogP: 1.588 · 1.588 (est)
CAS DataBase Reference: 1917 · 1917-15-3(CAS DataBase Reference)
FDA UNII: 3 J3M51P3V4 · 3J3M51P3V4
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319
Precautionary statements: 305 · P305+P351+P338
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38-36
Safety Statements: 26 · 26-36/37/39
WGK Germany: 1 · 1
HazardClass: IRRITANT
HS Code: 2932190090 · 2932190090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 · Eye Irrit. 2

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesEye Irrit. 2A (100%)

Safety data

wgk: 1
hs_code: 2932190090
risk_code: 36/37/38-36
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36/37/39
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H319
Hazard Classifications: Eye Irrit. 2
Precautionary statements: P305+P351+P338

Chemistry & industry

Suppliers50 total

上海康恩博医药科技有限公司17510465506 · [email protected]

郑州阿尔法化工有限公司+86-18530059196 · [email protected]

韶远科技(上海)有限公司021-50795510 4000665055 · [email protected]

Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]

杭州品高化工有限公司0571-87658025 · [email protected]

Additional notes

DefinitionChEBI: 5-methylfuran-2-carboxylic acid is a member of the class of furoic acids that is 2-furoic acid substituted at position 5 by a methyl group. It has a role as a human urinary metabolite and a rat metabolite.