2-(4-chlorophenyl)-3-methylbutanoyl chloride

• ChemBase ID: 150446
• Molecular Formular: C11H12Cl2O
• Molecular Mass: 231.11838
• Monoisotopic Mass: 230.02652036
• SMILES: CC(C)C(c1ccc(cc1)Cl)C(=O)Cl
• Canonical SMILES: CC(C(c1ccc(cc1)Cl)C(=O)Cl)C
• InChI: InChI=1S/C11H12Cl2O/c1-7(2)10(11(13)14)8-3-5-9(12)6-4-8/h3-7,10H,1-2H3
• InChIKey: BWPYAVCZZUTOBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-3-methylbutanoyl chloride
• IUPAC Traditional name: 2-(4-chlorophenyl)-3-methylbutanoyl chloride
• Synonyms: 2-(4-Chlorophenyl)-3-methylbutyryl chloride; 2-(4-氯苯基)-3-甲基丁酰氯

Database IDs

• CAS Number: 51631-50-6
• MDL Number: MFCD03093952
• PubChem SID: 162244607; 24878203
• PubChem CID: 4178001

CALCULATED PROPERTIES

• Acid pKa: 16.717459
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0229425
• LogD (pH = 7.4): 4.0229425
• Log P: 4.0229425
• Molar Refractivity: 59.753 cm^3
• Polarizability: 23.340036 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.171 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.526(lit.)

Safety Information

• 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%
• Linear Formula: (CH3)2CHCH(C6H5Cl)COCl

DETAILS

Sigma Aldrich - 537225

Packaging
500 g in glass bottle