CAS 6947-94-0 2-Methyl-3-furoic acid (HCID 244756)

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Basic information

CAS: 6947-94-0
Standard SMILES: Cc1occc1C(=O)O
InChIKey: CFGQZVOVFIZRMN-UHFFFAOYSA-N
Molecular formula: C6H6O3
Average molar mass: 126.11 g/mol
Monoisotopic mass: 126.03169405

Names & identifiers

Preferred name: 2-Methyl-3-furoic acid
IUPAC: 2-methylfuran-3-carboxylic acid
English name: 2-METHYL-3-FUROIC ACID
Molecular formula: C6H6O3
Molecular weight: 126.11

Names & synonyms

2-methyl-3-furoic acidDTXSID50288452RefChem:475366DTXCID40239599614-978-72-methylfuran-3-carboxylic acid6947-94-02-methyl-3-furancarboxylic acid3-Furancarboxylic acid, 2-methyl-2-Methyl-furan-3-carboxylic acidMFCD000923142-Methyl-3-furioc acid

Show more names

NSC 55881AKOS BBS-00000136TIMTEC-BB SBB004258IFLAB-BB F1901-00762-Methyl-3-furoicacid,98%2-Methyl-3-furoic acid 97%2-Methyl-3-furoic acid, GC 98%

2-METHYL-3-FUROICACID3-Furancarboxylic acid,2-methyl-NSC55881A1EFGSCHEMBL7574492-methylfuran-3-carboxylicacidorb3030330SCHEMBL4732083

Database identifiers

CAS: 6947-94-0
PubChem CID: 244756
DTXSID: DTXSID50288452
EC Number: 614-978-7
Nikkaji: J957.234A

Properties

Computed structural properties

XLogP: 0.9
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: 99 · 99-103 °C
Boiling point: 174.21 °C · 174.21°C (rough estimate)
Density: 1.2048 · 1.2048 (rough estimate)
refractive index: 1.4189 · 1.4189 (estimate)
storage temp.: 2 · 2-8°C
form: powder
pka: 4.37 · 4.37±0.20(Predicted)
Appearance: Light brown to brown Solid
BRN: 112229 · 112229
InChI: InChI=1S/C6H6O3/c1-4-5(6(7)8)2-3-9-4/h2-3H,1H3,(H,7,8)
InChIKey: CFGQZVOVFIZRMN-UHFFFAOYSA-N
SMILES: O1C=CC(C(O)=O)=C1C
CAS DataBase Reference: 6947 · 6947-94-0(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07,GHS05

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (90.7%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 2 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Corr. 1B (90.7%)

Safety data

wgk: 3
ridadr: UN 3261 8/PG 3
hs_code: 29321900
risk_code: 34
Signal word: Danger
Symbol(GHS): GHS07,GHS05
hazard_code: C
safety_code: 45-36/37/39-26
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
Hazard statements: H314-H315-H319-H335
Limited Quantities: 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Hazard Classifications: Eye Dam. 1Skin Corr. 1B
Precautionary statements: P261-P280a-P304+P340-P405-P501a-P280-P305+P351+P338-P310