1,1-dichloropropane

• ChemBase ID: 148362
• Molecular Formular: C3H6Cl2
• Molecular Mass: 112.98574
• Monoisotopic Mass: 111.98465555
• SMILES: CCC(Cl)Cl
• Canonical SMILES: CCC(Cl)Cl
• InChI: InChI=1S/C3H6Cl2/c1-2-3(4)5/h3H,2H2,1H3
• InChIKey: WIHMGGWNMISDNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-dichloropropane
• IUPAC Traditional name: 1,1-dichloropropane
• Synonyms: 1,1-Dichloropropane; 1,1-二氯丙烷

Database IDs

• CAS Number: 78-99-9
• EC Number: 201-165-3
• MDL Number: MFCD00074845
• PubChem SID: 162242538; 24856522
• PubChem CID: 6573

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.155344
• LogD (pH = 7.4): 2.155344
• Log P: 2.155344
• Molar Refractivity: 25.7494 cm^3
• Polarizability: 9.98709 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 88 °C(lit.)
• Flash Point: 44.6 °F; 7 °C
• Density: 1.13 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.428(lit.)

Safety Information

• RTECS: TX9450000
• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-20/21/22-36/37/38-40
• Safety Statements: 16-26-36/37/39-45
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H332-H335-H351
• GHS Precautionary statements: P210-P261-P281-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

Product Information

• Purity: 97%
• Linear Formula: C2H5CHCl2

DETAILS

Sigma Aldrich - 272973

Packaging
1, 5 g in glass bottle