methyl 4-chloro-2-methylbut-2-enoate

• ChemBase ID: 283958
• Molecular Formular: C6H9ClO2
• Molecular Mass: 148.58746
• Monoisotopic Mass: 148.02910721
• SMILES: C(=O)(/C(=C/CCl)/C)OC
• Canonical SMILES: C/C(=C\CCl)/C(=O)OC
• InChI: InChI=1S/C6H9ClO2/c1-5(3-4-7)6(8)9-2/h3H,4H2,1-2H3
• InChIKey: LTZAWBBRKABPAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-chloro-2-methylbut-2-enoate
• IUPAC Traditional name: methyl 4-chloro-2-methylbut-2-enoate
• Synonyms: methyl 4-chloro-2-methylbut-2-enoate

Database IDs

• MDL Number: MFCD11502535
• PubChem SID: 180669489
• PubChem CID: 15947949

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7681808
• LogD (pH = 7.4): 1.7681808
• Log P: 1.7681808
• Molar Refractivity: 36.9168 cm^3
• Polarizability: 14.181196 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.498

Product Information

• Purity: 95%