5-Chloromethylfurfural

HCID 74191CAS 1623-88-7

Substructure search Find similar structures

Basic information

Standard SMILES: O=Cc1ccc(CCl)o1
InChIKey: KAZRCBVXUOCTIO-UHFFFAOYSA-N
Molecular formula: C6H5ClO2
Average molar mass: 144.55 g/mol
Monoisotopic mass: 143.99780708

Overview

structure in first source

Names & identifiers

Preferred name: 5-Chloromethylfurfural
IUPAC: 5-(chloromethyl)furan-2-carbaldehyde
English name: 5-Chloromethylfurfural
Molecular formula: C6H5ClO2
Molecular weight: 144.56

Names & synonyms

1623-88-75-Chloromethylfurfural5-(Chloromethyl)-2-furaldehyde5-(Chloromethyl)furfural2-Furancarboxaldehyde, 5-(chloromethyl)-5-(Chloromethyl)-2-furfural5-(Chloromethyl)-2-furancarboxaldehydeMXU4UQA8XGEINECS 216-608-65-Chloromethylfuran-2-carbaldehydeDTXSID70167351RefChem:534973

Show more names

2-[5-(chloromethyl)-2-furanyl]acetaldehyde

DTXCID60898425-(chloromethyl)furan-2-carbaldehydeCCRIS 7508MFCD021810845-Chloromethyl furfural2-Formyl-5-chloromethylfuran5-(Chloromethyl)furfuraldehyde5 -chloromethylfurfural

Database identifiers

CAS: 1623-88-7
PubChem CID: 74191
DTXSID: DTXSID70167351
UNII: MXU4UQA8XG
EC Number: 216-608-6
Nikkaji: J37.048G

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 30.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 9
Formal charge: 0
Complexity: 105

Physicochemical properties

Melting point: 37 °C · 37 °C
Boiling point: 137 · 137-138 °C(Press: 5 Torr)
Density: 1.295 · 1.295±0.06 g/cm3(Predicted)
storage temp.: -20 °C · Inert atmosphere,Store in freezer, under -20°C
solubility: Chloroform (Slightly), Ethyl Acetate (Slightly)
form: Dark Brown to Black Oil to Semi-Solid
Stability: Moisture Sensitive
InChI: InChI=1S/C6H5ClO2/c7-3-5-1-2-6(4-8)9-5/h1-2,4H,3H2
InChIKey: KAZRCBVXUOCTIO-UHFFFAOYSA-N
SMILES: O1C(CCl)=CC=C1C=O
FDA UNII: 4 UQA8XG · MXU4UQA8XG
EPA Substance Registry System: 2 · 2-Furancarboxyaldehyde, 5-(chloromethyl)- (1623-88-7)
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 260 · P260-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P321-P363-P405-P501
HS Code: 2932190090 · 2932190090

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H227 (75%): Combustible liquid [Warning Flammable liquids]

P203, P210, P260, P264, P264+P265, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P318, P321, P330, P363, P370+P378, P403, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 4 (75%)

Safety data

hs_code: 2932190090
Signal word: Danger
Symbol(GHS): GHS05
Hazard statements: H314
Precautionary statements: P260-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P321-P363-P405-P501

Chemistry & industry

Applications · 2 items

Uses5-(Chloromethyl)furfural is a lipid oxidation product derived from soybean phospholipids. It is a biofuel precursor in the co-processing of carbohydrates and lipids in oil crops for production of hybrid biodiesel.

General Description5-(Chloromethyl) Furfural (CMF) is a potential chemical building block for replacing petroleum-derived chemicals derived from lignocellulosic feedstocks. It is gaining traction as a more practical alternative to 5-(hydroxymethyl)furfural (HMF).