methyl (2E)-3-(4-chlorophenyl)prop-2-enoate

• ChemBase ID: 287221
• Molecular Formular: C10H9ClO2
• Molecular Mass: 196.63026
• Monoisotopic Mass: 196.02910721
• SMILES: O=C(OC)/C=C/c1ccc(Cl)cc1
• Canonical SMILES: COC(=O)/C=C/c1ccc(cc1)Cl
• InChI: InChI=1S/C10H9ClO2/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-7H,1H3/b7-4+
• InChIKey: IIBXQGYKZKOORG-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2E)-3-(4-chlorophenyl)prop-2-enoate
• IUPAC Traditional name: methyl (2E)-3-(4-chlorophenyl)prop-2-enoate
• Synonyms: 4-Chlorocinnamic acid methyl ester; Methyl 4-chlorocinnamate; Methyl 3-(4-chlorophenyl)acrylate; 4-氯肉桂酸甲酯

Database IDs

• CAS Number: 7560-44-3
• EC Number: 231-451-3
• MDL Number: MFCD00075790
• Beilstein Number: 2045629
• PubChem SID: 180672752
• PubChem CID: 5314314

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1193583
• LogD (pH = 7.4): 3.1193583
• Log P: 3.1193583
• Molar Refractivity: 52.6338 cm^3
• Polarizability: 20.15698 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74-77°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 99%