2,2-dichloro-1-methylcyclopropane-1-carboxylic acid

• ChemBase ID: 122872
• Molecular Formular: C5H6Cl2O2
• Molecular Mass: 169.00594
• Monoisotopic Mass: 167.97448479
• SMILES: C1(C(C1)(Cl)Cl)(C(=O)O)C
• Canonical SMILES: OC(=O)C1(C)CC1(Cl)Cl
• InChI: InChI=1S/C5H6Cl2O2/c1-4(3(8)9)2-5(4,6)7/h2H2,1H3,(H,8,9)
• InChIKey: BIUUWIKPBYWKEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dichloro-1-methylcyclopropane-1-carboxylic acid
• IUPAC Traditional name: 2,2-dichloro-1-methylcyclopropane-1-carboxylic acid
• Synonyms: 2,2-Dichloro-1-methyl-cyclopropanecarboxylic acid; 2,2-dichloro-1-methylcyclopropanecarboxylic acid; 2,2-dichloro-1-methylcyclopropane-1-carboxylic acid; 2,2-二氯-1-甲基环丙烷羧酸

Database IDs

• CAS Number: 1447-14-9
• EC Number: 215-901-6
• MDL Number: MFCD00001291
• Beilstein Number: 1937304
• PubChem SID: 162217225; 24852592
• PubChem CID: 102621

CALCULATED PROPERTIES

• Acid pKa: 3.4342244
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.20402779
• LogD (pH = 7.4): -1.5432231
• Log P: 1.8507843
• Molar Refractivity: 34.7123 cm^3
• Polarizability: 13.637677 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-65 °C(lit.); 62 - 64°C; 63-65 °C
• Boiling Point: 85 °C/8 mmHg(lit.)
• Hydrophobicity(logP): 1.645

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: ≥99.0% (GC); 98%; null%
• Grade: purum
• Linear Formula: Cl2C3H2(CH3)CO2H

DETAILS

Sigma Aldrich - 209767

Packaging
25 g in poly bottle