2,2-dichloropropane

• ChemBase ID: 109906
• Molecular Formular: C3H6Cl2
• Molecular Mass: 112.98574
• Monoisotopic Mass: 111.98465555
• SMILES: CC(C)(Cl)Cl
• Canonical SMILES: CC(Cl)(Cl)C
• InChI: InChI=1S/C3H6Cl2/c1-3(2,4)5/h1-2H3
• InChIKey: ZEOVXNVKXIPWMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dichloropropane
• IUPAC Traditional name: propane, 2,2-dichloro-
• Synonyms: 2,2-DICHLOROPROPANE; Isopropylidene dichloride; 2,2-Dichloropropane; 异亚丙基二氯; 2,2-二氯丙烷

Database IDs

• CAS Number: 594-20-7
• EC Number: 209-832-0
• MDL Number: MFCD00000812
• Beilstein Number: 1731150
• PubChem SID: 24862329; 24855649; 162095921
• PubChem CID: 11660

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.7665335
• LogD (pH = 7.4): 1.7665335
• Log P: 1.7665335
• Molar Refractivity: 26.3024 cm^3
• Polarizability: 9.988709 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -35 °C(lit.)
• Boiling Point: 68-69 °C(lit.)
• Flash Point: 23 °F; -5 °C
• Density: 1.082 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.415; n20/D 1.415(lit.)

Safety Information

• RTECS: TX9662500
• European Hazard Symbols: Flammable (F)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-36
• Safety Statements: 16-26-33
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H319
• GHS Precautionary statements: P210-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 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (GC); 98%
• Grade: purum
• Linear Formula: CH3CCl2CH3

DETAILS

MP Biomedicals - 05212987

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 258571

Packaging
5, 25 g in glass bottle