1,2-dichloro-2-methylpropane

• ChemBase ID: 77899
• Molecular Formular: C4H8Cl2
• Molecular Mass: 127.01232
• Monoisotopic Mass: 126.00030562
• SMILES: ClCC(C)(C)Cl
• Canonical SMILES: ClCC(Cl)(C)C
• InChI: InChI=1S/C4H8Cl2/c1-4(2,6)3-5/h3H2,1-2H3
• InChIKey: OQPNDCHKFIHPBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dichloro-2-methylpropane
• IUPAC Traditional name: 1,2-dichloro-2-methylpropane
• Synonyms: 1,2-Dichloroisobutane; 1,2-Dichloro-2-methylpropane; 1,2-Dichloro-2-methylpropane; 1,2-DICHLOROISOBUTANE; 1,2-二氯-2-甲基丙烷

Database IDs

• CAS Number: 594-37-6
• EC Number: 209-837-8
• MDL Number: MFCD00000817
• PubChem SID: 162042742
• PubChem CID: 117943

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.1976564
• LogD (pH = 7.4): 2.1976564
• Log P: 2.1976564
• Molar Refractivity: 29.7126 cm^3
• Polarizability: 11.795319 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 105-106 °C(lit.); 105-106°C
• Flash Point: 16 °C; 16°C; 60.8 °F
• Density: 1.095; 1.095 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.437(lit.)

Safety Information

• Storage Warning: Flammable/Toxic/Store at -20°C
• RTECS: TX5030000
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1992
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-36/37/38
• Safety Statements: 16-26-36/37/39
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H335
• GHS Precautionary statements: P210-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 1992 3/PG 2

Product Information

• Purity: 98%
• Linear Formula: ClC(CH3)2CH2Cl