2-(4-chlorophenyl)-3-methylbutanoic acid

• ChemBase ID: 110041
• Molecular Formular: C11H13ClO2
• Molecular Mass: 212.67272
• Monoisotopic Mass: 212.06040734
• SMILES: CC(C)C(C(=O)O)c1ccc(Cl)cc1
• Canonical SMILES: CC(C(c1ccc(cc1)Cl)C(=O)O)C
• InChI: InChI=1S/C11H13ClO2/c1-7(2)10(11(13)14)8-3-5-9(12)6-4-8/h3-7,10H,1-2H3,(H,13,14)
• InChIKey: VTJMSIIXXKNIDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-3-methylbutanoic acid
• IUPAC Traditional name: 2-(4-chlorophenyl)-3-methylbutanoic acid
• Synonyms: 2-(4-Chlorophenyl)-3-methylbutyric acid; 2-(p-CHLOROPHENYL)-3-METHYLBUTYRIC ACID; 2-(4-Chloro-phenyl)-3-methyl-butyric acid; 2-(4-氯苯基)-3-甲基丁酸

Database IDs

• CAS Number: 2012-74-0
• EC Number: 217-934-1
• MDL Number: MFCD00037763
• PubChem SID: 24878202; 162095410
• PubChem CID: 16197

CALCULATED PROPERTIES

• Acid pKa: 4.153505
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1268294
• LogD (pH = 7.4): 0.42506593
• Log P: 3.4896128
• Molar Refractivity: 55.8945 cm^3
• Polarizability: 21.917837 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87-91 °C(lit.)

Safety Information

• RTECS: ES8450000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 96%; 97%
• Linear Formula: (CH3)2CHCH(C6H5Cl)CO2H

DETAILS

Sigma Aldrich - 537217

Packaging
25 g in glass bottle