1,1-dichloro-3,3-dimethylbutane

• ChemBase ID: 110164
• Molecular Formular: C6H12Cl2
• Molecular Mass: 155.06548
• Monoisotopic Mass: 154.03160574
• SMILES: CC(C)(C)CC(Cl)Cl
• Canonical SMILES: ClC(CC(C)(C)C)Cl
• InChI: InChI=1S/C6H12Cl2/c1-6(2,3)4-5(7)8/h5H,4H2,1-3H3
• InChIKey: BLRPQFOUUPCTED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-dichloro-3,3-dimethylbutane
• IUPAC Traditional name: 1,1-dichloro-3,3-dimethylbutane
• Synonyms: 1,1-DICHLORO-3,3-DIMETHYLBUTANE; 1,1-Dichloro-3,3-dimethylbutane; 1,1-二氯-3,3-二甲基丁烷

Database IDs

• CAS Number: 6130-96-7
• EC Number: 228-101-7
• MDL Number: MFCD00000854
• PubChem SID: 162095730; 24856404
• PubChem CID: 80212

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.1869788
• LogD (pH = 7.4): 3.1869788
• Log P: 3.1869788
• Molar Refractivity: 39.3741 cm^3
• Polarizability: 15.455315 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -56 °C(lit.)
• Boiling Point: 146-148 °C(lit.)
• Flash Point: 37 °C; 98.6 °F
• Density: 1.027 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4388(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-36/37/39
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 99%
• Linear Formula: (CH3)3CCH2CHCl2

DETAILS

MP Biomedicals - 05213967

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 270830

Packaging
25 g in glass bottle