methyl 3-(2-chlorophenyl)-2-cyanoprop-2-enoate

• ChemBase ID: 151205
• Molecular Formular: C11H8ClNO2
• Molecular Mass: 221.63972
• Monoisotopic Mass: 221.02435618
• SMILES: COC(=O)/C(=C/c1ccccc1Cl)/C#N
• Canonical SMILES: N#C/C(=C\c1ccccc1Cl)/C(=O)OC
• InChI: InChI=1S/C11H8ClNO2/c1-15-11(14)9(7-13)6-8-4-2-3-5-10(8)12/h2-6H,1H3
• InChIKey: MBUUIEJTXSMODJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-chlorophenyl)-2-cyanoprop-2-enoate
• IUPAC Traditional name: methyl 3-(2-chlorophenyl)-2-cyanoprop-2-enoate
• Synonyms: 3-(2-Chlorophenyl)-2-cyanoacrylic acid methyl ester; Methyl 2-chloro-α-cyanocinnamate; 3-(2-氯苯基)-2-氰基丙烯酸甲酯; 2-氯-α-氰基肉桂酸甲酯

Database IDs

• CAS Number: 74446-19-8
• MDL Number: MFCD00192282
• PubChem SID: 162245362; 24865099
• PubChem CID: 709828

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.931217
• LogD (pH = 7.4): 2.931217
• Log P: 2.931217
• Molar Refractivity: 57.6874 cm^3
• Polarizability: 21.868662 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108-110 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Linear Formula: ClC6H4CH=C(CN)CO2CH3

DETAILS

Sigma Aldrich - 402575

Packaging
10, 50 g in glass bottle