1,3-dichloropropane

• ChemBase ID: 74388
• Molecular Formular: C3H6Cl2
• Molecular Mass: 112.98574
• Monoisotopic Mass: 111.98465555
• SMILES: ClCCCCl
• Canonical SMILES: ClCCCCl
• InChI: InChI=1S/C3H6Cl2/c4-2-1-3-5/h1-3H2
• InChIKey: YHRUOJUYPBUZOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dichloropropane
• IUPAC Traditional name: dichloropropane
• Synonyms: Trimethylene dichloride; 1,3-Dichloropropane; 1,3-Dichloropropane solution; 1,3-Dichloropropane; 二氯三亚甲基; 1,3-二氯丙烷; 1,3-二氯丙烷 溶液

Database IDs

• CAS Number: 142-28-9
• EC Number: 205-531-3
• MDL Number: MFCD00000999
• Beilstein Number: 505960
• PubChem SID: 24865726; 24868908; 162039307; 24894091
• PubChem CID: 8881
• Chemspider ID: 8543
• Wikipedia Title: 1,3-Dichloropropane

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.5604644
• LogD (pH = 7.4): 1.5604644
• Log P: 1.5604644
• Molar Refractivity: 25.521 cm^3
• Polarizability: 9.976074 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid
• Melting Point: -99 °C(lit.); -99°C; -99.5°C
• Boiling Point: 120°C; 120.4°C; 120°C; 120-122 °C(lit.); 122°C
• Flash Point: 20°C(68°F); 32 °C; 32°C; 36 °C; 89.6 °F; 96.8 °F
• Density: 1.19 g/cm^3 (at 25 ^oC); 1.19 g/mL at 25 °C(lit.); 1.190
• Refractive Index: 1.4481; n20/D 1.448(lit.)

Safety Information

• Storage Warning: Flammable
• RTECS: TX9660000
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1993; UN1993
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11; 11-36/37/38; R:10
• Safety Statements: 16-26; 33; S:9-16
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H225; H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US); 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: 95%; 99%
• Concentration: 5000 μg/mL in methanol
• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 1 mL
• Linear Formula: Cl(CH2)3Cl

DETAILS

MP Biomedicals - 05212986

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D72204

Packaging
25, 100 g in glass bottle

Sigma Aldrich - 45439

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH