1,3-dichloro-2-(chloromethyl)-2-methylpropane

• ChemBase ID: 147383
• Molecular Formular: C5H9Cl3
• Molecular Mass: 175.48396
• Monoisotopic Mass: 173.97698333
• SMILES: CC(CCl)(CCl)CCl
• Canonical SMILES: ClCC(CCl)(CCl)C
• InChI: InChI=1S/C5H9Cl3/c1-5(2-6,3-7)4-8/h2-4H2,1H3
• InChIKey: BYXOMFFBGDPXHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dichloro-2-(chloromethyl)-2-methylpropane
• IUPAC Traditional name: 1,3-dichloro-2-(chloromethyl)-2-methylpropane
• Synonyms: 1,1,1-Tris(chloromethyl)ethane; 1,3-Dichloro-2-(chloromethyl)-2-methylpropane; 1,3-Dichloro-2-chloromethyl-2-methylpropane; 1,1,1-Tris(chloromethyl)ethane; 1,1,1-三氯甲基乙烷; 1,3-二氯-2-(氯甲基)-2-甲基丙烷; 1,1,1-三氯甲基乙烷

Database IDs

• CAS Number: 1067-09-0
• MDL Number: MFCD00013686
• PubChem SID: 24863768; 162241571
• PubChem CID: 136826

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.6059601
• LogD (pH = 7.4): 2.6059601
• Log P: 2.6059601
• Molar Refractivity: 39.106 cm^3
• Polarizability: 15.521953 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 18 °C(lit.); 18°C
• Boiling Point: 85-87°C/14mm; 89-90 °C/22 mmHg(lit.)
• Flash Point: 186.8 °F; 86 °C; 86°C(187°F)
• Density: 1.271; 1.271 g/mL at 25 °C(lit.)
• Refractive Index: 1.4820; n20/D 1.482(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-27-36/37/39; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%
• Linear Formula: CH3C(CH2Cl)3

DETAILS

Sigma Aldrich - 380776

Packaging
5, 25 mL in glass bottle