methyl 2-(chloromethyl)prop-2-enoate

• ChemBase ID: 287323
• Molecular Formular: C5H7ClO2
• Molecular Mass: 134.56088
• Monoisotopic Mass: 134.01345714
• SMILES: C=C(CCl)C(=O)OC
• Canonical SMILES: COC(=O)C(=C)CCl
• InChI: InChI=1S/C5H7ClO2/c1-4(3-6)5(7)8-2/h1,3H2,2H3
• InChIKey: NYMDTEIPYQNXIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(chloromethyl)prop-2-enoate
• IUPAC Traditional name: methyl 2-(chloromethyl)prop-2-enoate
• Synonyms: Methyl 2-(chloromethyl)acrylate

Database IDs

• CAS Number: 922-15-6
• PubChem SID: 180672854
• PubChem CID: 12446954

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3815459
• LogD (pH = 7.4): 1.3815459
• Log P: 1.3815459
• Molar Refractivity: 31.2433 cm^3
• Polarizability: 12.360473 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%