3-chloro-2-(chloromethyl)-2-methylpropanoic acid

• ChemBase ID: 150716
• Molecular Formular: C5H8Cl2O2
• Molecular Mass: 171.02182
• Monoisotopic Mass: 169.99013486
• SMILES: CC(CCl)(CCl)C(=O)O
• Canonical SMILES: ClCC(C(=O)O)(CCl)C
• InChI: InChI=1S/C5H8Cl2O2/c1-5(2-6,3-7)4(8)9/h2-3H2,1H3,(H,8,9)
• InChIKey: DDSPBKFTRPWDLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-(chloromethyl)-2-methylpropanoic acid
• IUPAC Traditional name: 3-chloro-2-(chloromethyl)-2-methylpropanoic acid
• Synonyms: 2,2-Bis(chloromethyl)propionic acid; 3,3′-Dichloropivalic acid; 2,2-双(氯甲基)丙酸; 3,3′-二氯特戊酸

Database IDs

• CAS Number: 67329-11-7
• EC Number: 266-644-1
• MDL Number: MFCD00004198
• PubChem SID: 162244877; 24850671
• PubChem CID: 105411

CALCULATED PROPERTIES

• Acid pKa: 3.7792046
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.0015491816
• LogD (pH = 7.4): -1.5479772
• Log P: 1.7238321
• Molar Refractivity: 35.9975 cm^3
• Polarizability: 14.310609 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64-66 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-27-28-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 99%
• Linear Formula: CH3C(CH2Cl)2CO2H

DETAILS

Sigma Aldrich - 185140

Packaging
25 g in glass bottle