methyl 4-(chloromethyl)-3,5-difluorobenzoate

• ChemBase ID: 288578
• Molecular Formular: C9H7ClF2O2
• Molecular Mass: 220.6004864
• Monoisotopic Mass: 220.01026358
• SMILES: O=C(OC)c1cc(F)c(CCl)c(F)c1
• Canonical SMILES: COC(=O)c1cc(F)c(c(c1)F)CCl
• InChI: InChI=1S/C9H7ClF2O2/c1-14-9(13)5-2-7(11)6(4-10)8(12)3-5/h2-3H,4H2,1H3
• InChIKey: RWNXTXQXCJVRLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(chloromethyl)-3,5-difluorobenzoate
• IUPAC Traditional name: methyl 4-(chloromethyl)-3,5-difluorobenzoate
• Synonyms: Methyl 4-(chloromethyl)-3,5-difluorobenzoate

Database IDs

• CAS Number: 1263283-69-7
• PubChem SID: 180674109
• PubChem CID: 46941414

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8493688
• LogD (pH = 7.4): 2.8493688
• Log P: 2.8493688
• Molar Refractivity: 48.383 cm^3
• Polarizability: 18.01654 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%