methyl 2-(chloromethyl)furan-3-carboxylate

• ChemBase ID: 253442
• Molecular Formular: C7H7ClO3
• Molecular Mass: 174.58168
• Monoisotopic Mass: 174.00837176
• SMILES: c1(C(=O)OC)c(occ1)CCl
• Canonical SMILES: COC(=O)c1ccoc1CCl
• InChI: InChI=1S/C7H7ClO3/c1-10-7(9)5-2-3-11-6(5)4-8/h2-3H,4H2,1H3
• InChIKey: GAZIBZAQRRDIMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(chloromethyl)furan-3-carboxylate
• IUPAC Traditional name: methyl 2-(chloromethyl)furan-3-carboxylate
• Synonyms: methyl 2-(chloromethyl)-3-furoate

Database IDs

• CAS Number: 53020-07-8
• MDL Number: MFCD04971664
• PubChem SID: 164309352
• PubChem CID: 2049785

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6242115
• LogD (pH = 7.4): 1.6242115
• Log P: 1.6242115
• Molar Refractivity: 40.3411 cm^3
• Polarizability: 15.41878 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.849

Product Information

• Purity: 95%