3-(4-chlorophenyl)-2-cyanoprop-2-enoic acid

• ChemBase ID: 77172
• Molecular Formular: C10H6ClNO2
• Molecular Mass: 207.61314
• Monoisotopic Mass: 207.00870612
• SMILES: Clc1ccc(cc1)/C=C(/C#N)\C(=O)O
• Canonical SMILES: N#C/C(=C/c1ccc(cc1)Cl)/C(=O)O
• InChI: InChI=1S/C10H6ClNO2/c11-9-3-1-7(2-4-9)5-8(6-12)10(13)14/h1-5H,(H,13,14)
• InChIKey: MXCRRKYUQNHWLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-2-cyanoprop-2-enoic acid
• IUPAC Traditional name: 3-(4-chlorophenyl)-2-cyanoprop-2-enoic acid
• Synonyms: 3-(4-Chlorophenyl)-2-cyano-2-propenoic acid; 3-(4-Chlorophenyl)-2-cyanoacrylic acid; p-Chlorobenzylidenecyanoacetic acid; p-Chloro-α-cyanocinnamic acid; ClCCA; NSC 2479; 4-Chloro-α-cyanocinnamic acid; trans-3-(4-Chlorophenyl)-2-cyanoprop-2-enoic acid; (2E)-3-(4-Chlorophenyl)-2-cyanoacrylic acid

Database IDs

• CAS Number: 20374-46-3; 69727-07-7
• MDL Number: MFCD02317172
• Beilstein Number: 2616773
• PubChem SID: 162042046
• PubChem CID: 1550332

CALCULATED PROPERTIES

• Acid pKa: 2.3396297
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.45411482
• LogD (pH = 7.4): -0.96487623
• Log P: 2.5519896
• Molar Refractivity: 52.9183 cm^3
• Polarizability: 19.787363 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-94°C

Safety Information

• Storage Warning: Harmful/Irritant
• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 20/21-25
• Safety Statements: 36/37-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H312-H332
• GHS Precautionary statements: P280-P301 + P310

Product Information

• Purity: 97% (CP)
• Empirical Formula (Hill Notation): C10H6ClNO2

DETAILS

Sigma Aldrich - 741140

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.