3-chloro-2,2-dimethylpropanoic acid

• ChemBase ID: 150169
• Molecular Formular: C5H9ClO2
• Molecular Mass: 136.57676
• Monoisotopic Mass: 136.02910721
• SMILES: CC(C)(CCl)C(=O)O
• Canonical SMILES: ClCC(C(=O)O)(C)C
• InChI: InChI=1S/C5H9ClO2/c1-5(2,3-6)4(7)8/h3H2,1-2H3,(H,7,8)
• InChIKey: YBJGQSNSAWZZHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2,2-dimethylpropanoic acid
• IUPAC Traditional name: 3-chloro-2,2-dimethylpropanoic acid
• Synonyms: β-Chloropivalic acid; 3-Chloropivalic acid; 3-Chloro-2,2-dimethylpropionic acid; β-氯特戊酸; 3-氯特戊酸; 3-氯-2,2-二甲基丙酸

Database IDs

• CAS Number: 13511-38-1
• EC Number: 236-848-5
• MDL Number: MFCD00004195
• Beilstein Number: 1747015
• PubChem SID: 24892903; 162244330
• PubChem CID: 83542

CALCULATED PROPERTIES

• Acid pKa: 4.166634
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.2996989
• LogD (pH = 7.4): -1.4058678
• Log P: 1.6500114
• Molar Refractivity: 31.1718 cm^3
• Polarizability: 12.378238 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41-43 °C(lit.)
• Boiling Point: 215 °C(lit.)
• Flash Point: 113 °C; 235.4 °F

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: 99%
• Linear Formula: ClCH2C(CH3)2COOH

DETAILS

Sigma Aldrich - C68539

Packaging
5 g in glass bottle