Furan-2-acetic acid

HCID 75974CAS 2745-26-8

Substructure search Find similar structures

Basic information

Standard SMILES: O=C(O)Cc1ccco1
InChIKey: VYSRZETUSAOIMP-UHFFFAOYSA-N
Molecular formula: C6H6O3
Average molar mass: 126.11 g/mol
Monoisotopic mass: 126.03169405

Overview

2-furanacetic acid is a heteroarene.

Names & identifiers

Preferred name: Furan-2-acetic acid
IUPAC: 2-(furan-2-yl)acetic acid
English name: furan-2-acetic acid
Molecular formula: C6H6O3
Molecular weight: 126.11

Names & synonyms

2-furanacetic acidFuran-2-acetic acidUNII-C2XFE1JTO5C2XFE1JTO5EINECS 220-380-3DTXSID60181864RefChem:141745DTXCID00104355220-380-32-(furan-2-yl)acetic acid2745-26-82-FURYLACETIC ACID

Show more names

2-Furanylacetic acid2-Furanacetic acid 97%2-furan-2-ylacetic acid2-furan-2-ylethanoic acid

(furan-2-yl)acetic acidMFCD00798036furylacetic acidfuran-2-yl-acetic acid2-(2-furyl)acetic acid2-(2-Furanyl)acetic Acid2-(2-Furyl)acetic acid; 2-Furanylacetic Acid; 2-Furylacetic AcidSJU

Database identifiers

CAS: 2745-26-8
PubChem CID: 75974
DTXSID: DTXSID60181864
ChEBI: CHEBI:178061
UNII: C2XFE1JTO5
EC Number: 220-380-3
Nikkaji: J299.206J

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 50.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 9
Formal charge: 0
Complexity: 111

Physicochemical properties

Melting point: 64 · 64-69 °C
Boiling point: 234 ℃ · 234℃
Density: 1.265 · 1.265
refractive index: 1.5627 · 1.5627 (estimate)
Flash point: 95 ℃ · 95℃
storage temp.: 2 · 2-8°C
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Solid
pka: 4.16 · 4.16±0.10(Predicted)
color: Dark Beige to Very Dark Yellow
InChI: 1S/C6H6O3/c7-6(8)4-5-2-1-3-9-5/h1-3H,4H2,(H,7,8)
InChIKey: VYSRZETUSAOIMP-UHFFFAOYSA-N
SMILES: OC(=O)Cc1ccco1
FDA UNII: 2 XFE1JTO5 · C2XFE1JTO5
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 302 · H302-H315-H318-H335
Precautionary statements: 280 · P280-P301+P312+P330-P302+P352-P305+P351+P338+P310
target organs: Respiratory system
Hazard Codes: Xn
Risk Statements: 22 · 22-37/38-41
Safety Statements: 26 · 26-39
WGK Germany: 3 · 3
HS Code: 2932190090 · 2932190090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.