methyl 3-(2-chlorophenyl)-2-cyanopropanoate

• ChemBase ID: 147664
• Molecular Formular: C11H10ClNO2
• Molecular Mass: 223.6556
• Monoisotopic Mass: 223.04000625
• SMILES: COC(=O)C(Cc1ccccc1Cl)C#N
• Canonical SMILES: N#CC(C(=O)OC)Cc1ccccc1Cl
• InChI: InChI=1S/C11H10ClNO2/c1-15-11(14)9(7-13)6-8-4-2-3-5-10(8)12/h2-5,9H,6H2,1H3
• InChIKey: UINYMUPWCAHBKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-chlorophenyl)-2-cyanopropanoate
• IUPAC Traditional name: methyl 3-(2-chlorophenyl)-2-cyanopropanoate
• Synonyms: Methyl 2-chloro-α-cyanohydrocinnamate; 2-氯-α-氰基氢化肉桂酸甲酯

Database IDs

• CAS Number: 7346-46-5
• MDL Number: MFCD00018314
• PubChem SID: 162241851; 24861410
• PubChem CID: 275607

CALCULATED PROPERTIES

• Acid pKa: 8.932277
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5979707
• LogD (pH = 7.4): 2.5857117
• Log P: 2.5981293
• Molar Refractivity: 56.8115 cm^3
• Polarizability: 22.043295 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55-57 °C(lit.)
• Boiling Point: 126-127 °C/0.75 mmHg(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: ClC6H4CH2CH(CN)CO2CH3

DETAILS

Sigma Aldrich - 346454

Packaging
5 g in glass bottle