1,2-dichloropropane

• ChemBase ID: 125104
• Molecular Formular: C3H6Cl2
• Molecular Mass: 112.98574
• Monoisotopic Mass: 111.98465555
• SMILES: ClCC(Cl)C
• Canonical SMILES: ClCC(Cl)C
• InChI: InChI=1S/C3H6Cl2/c1-3(5)2-4/h3H,2H2,1H3
• InChIKey: KNKRKFALVUDBJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dichloropropane
• IUPAC Traditional name: 1,2-dichloropropane
• Synonyms: 1,2-Dichloropropane; Propylene dichloride; 1,2-Dichloropropane; 二氯化丙烯; 1,2-二氯丙烷

Database IDs

• CAS Number: 78-87-5
• EC Number: 201-152-2
• MDL Number: MFCD00000868
• Beilstein Number: 1718880
• Merck Index: 147854
• PubChem SID: 24872054; 24894090; 162219454; 24845325
• PubChem CID: 6564
• CHEMBL: 44641
• Chemspider ID: 6316
• KEGG ID: C19034
• Unique Ingredient Identifier: RRZ023OFWL
• Wikipedia Title: 1,2-Dichloropropane

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.9170797
• LogD (pH = 7.4): 1.9170797
• Log P: 1.9170797
• Molar Refractivity: 25.0744 cm^3
• Polarizability: 9.977678 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 0.26 g/100 mL (at 20 °C) in water
• Apperance: Colorless liquid
• Melting Point: -100 °C(lit.); -100°C; -100°C; -101 - -100°C
• Boiling Point: 95 - 96°C; 95-96 °C(lit.); 95-97°C
• Flash Point: 15 °C; 16 °C, 289 K; 4°C(39°F); 59 °F
• Auto Ignition Point: 1035 °F; 557 °C, 830 K
• Density: 1.156 g/cm^3; 1.156 g/mL at 25 °C(lit.); 1.157
• Refractive Index: 1.4380; n20/D 1.439; n20/D 1.439(lit.)
• Vapor Pressure: 40 mmHg ( 19.4 °C)
• Vapor Density: 3.89 (vs air)
• Hydrophobicity(logP): 1.987
• Odor: like chloroform

Safety Information

• RTECS: TX9625000
• European Hazard Symbols: Flammable (F); X; Harmful (Xn)
• UN Number: 1279; UN1279
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-20/22; R11 R20/22
• Safety Statements: 16-24; 2-16-24; S16 S24
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• Explode Limits: 14.5 %
• GHS Hazard statements: H225-H302-H332
• GHS Precautionary statements: P210; P210-P241-P261-P303+P361+P353-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1279 3/PG 2

Product Information

• Purity: ≥99.5% (GC); 95%; 98%; 99%
• Grade: analytical standard
• Packaging: ampule of 5000 mg
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3CHClCH2Cl

DETAILS

Sigma Aldrich - D72182

Packaging
25, 100 g in glass bottle