methyl 2,2-dichloro-1-methylcyclopropane-1-carboxylate

• ChemBase ID: 152551
• Molecular Formular: C6H8Cl2O2
• Molecular Mass: 183.03252
• Monoisotopic Mass: 181.99013486
• SMILES: CC1(CC1(Cl)Cl)C(=O)OC
• Canonical SMILES: COC(=O)C1(C)CC1(Cl)Cl
• InChI: InChI=1S/C6H8Cl2O2/c1-5(4(9)10-2)3-6(5,7)8/h3H2,1-2H3
• InChIKey: JGCAZFUFORGMFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,2-dichloro-1-methylcyclopropane-1-carboxylate
• IUPAC Traditional name: methyl 2,2-dichloro-1-methylcyclopropane-1-carboxylate
• Synonyms: Methyl 2,2-dichloro-1-methylcyclopropanecarboxylate; methyl 2,2-dichloro-1-methylcyclopropane-1-carboxylate; 2,2-二氯-1-甲基环丙烷羧酸甲酯

Database IDs

• CAS Number: 1447-13-8
• EC Number: 215-900-0
• MDL Number: MFCD00001281
• Beilstein Number: 1938341
• PubChem SID: 24862078; 162246696
• PubChem CID: 74051

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9966784
• LogD (pH = 7.4): 1.9966784
• Log P: 1.9966784
• Molar Refractivity: 39.4814 cm^3
• Polarizability: 15.662925 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 184-187 °C
• Flash Point: 165.2 °F; 74 °C
• Density: 1.269 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.463
• Hydrophobicity(logP): 2.021

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98.0%; 95%
• Empirical Formula (Hill Notation): C6H8Cl2O2

DETAILS

Sigma Aldrich - 35943

Packaging
25 mL in glass bottle