methyl 2-chloroprop-2-enoate

• ChemBase ID: 128327
• Molecular Formular: C4H5ClO2
• Molecular Mass: 120.5343
• Monoisotopic Mass: 119.99780708
• SMILES: COC(=O)C(=C)Cl
• Canonical SMILES: COC(=O)C(=C)Cl
• InChI: InChI=1S/C4H5ClO2/c1-3(5)4(6)7-2/h1H2,2H3
• InChIKey: AWJZTPWDQYFQPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloroprop-2-enoate
• IUPAC Traditional name: methyl 2-chloro-acrylate
• Synonyms: *2-CHLORO-2-PROPENOIC ACID; METHYL ESTER*2-CHLOROACRYLIC ACID METHYL ESTER*2-CHLOROACRYLIC ACID; METHYL ESTER*2-PROPENOIC ACID; 2-CHLOROD; METHYL ESTER*ACRYLIC ACID; METHYL ESTER*METHYL 2-CHLORO-2-PROPENOATE*METHYL 2-CHLOROPROPENOATE*METHYL ALPHA-CHLOROACRYLATE*METHYL-ALPHA-CHLOROACRYLATE*PROPENOIC ACID; METHYL ESTER; Methyl 2-chloroacrylate

Database IDs

• CAS Number: 80-63-7
• PubChem SID: 162222635
• PubChem CID: 6659
• Chemspider ID: 6407
• Wikipedia Title: Methyl_2-chloroacrylate

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.301127
• LogD (pH = 7.4): 1.301127
• Log P: 1.301127
• Molar Refractivity: 26.8518 cm^3
• Polarizability: 10.564702 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Insoluble in water
• Boiling Point: 126 °F at 51.0 mm Hg (EPA, 1998)