1,4-dichlorobutane

• ChemBase ID: 112203
• Molecular Formular: C4H8Cl2
• Molecular Mass: 127.01232
• Monoisotopic Mass: 126.00030562
• SMILES: ClCCCCCl
• Canonical SMILES: ClCCCCCl
• InChI: InChI=1S/C4H8Cl2/c5-3-1-2-4-6/h1-4H2
• InChIKey: KJDRSWPQXHESDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dichlorobutane
• IUPAC Traditional name: 1,4-dichlorobutane
• Synonyms: 1,4-DICHLOROBUTANE; Tetramethylene dichloride; 1,4-Dichlorobutane; 二氯四亚甲基; 1,4-二氯丁烷

Database IDs

• CAS Number: 110-56-5
• EC Number: 203-778-1
• MDL Number: MFCD00001011
• Beilstein Number: 635673
• PubChem SID: 162098144; 24853989; 24867754; 24893983
• PubChem CID: 8059

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.077827
• LogD (pH = 7.4): 2.077827
• Log P: 2.077827
• Molar Refractivity: 30.1656 cm^3
• Polarizability: 11.792683 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -37°C; -38 °C(lit.); -38°C
• Boiling Point: 155°C; 161°C; 161-163 °C(lit.)
• Flash Point: 104 °F; 40 °C; 40°C(104°F)
• Density: 1.139; 1.16 g/mL at 25 °C(lit.); 1.160 g/ml
• Refractive Index: 1.4540; n20/D 1.454; n20/D 1.454(lit.)

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1993; UN1993
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-36/37/38; 10-52/53; R:10
• Safety Statements: 26-36; 61; S:9-16-29
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335; H226-H402-H412
• GHS Precautionary statements: P261-P305 + P351 + P338; P273
• 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 3

Product Information

• Purity: ≥99.0% (GC); 97%; 99%
• Grade: analytical standard; puriss.
• Packaging: ampule of 1000 mg
• Linear Formula: Cl(CH2)4Cl

DETAILS

MP Biomedicals - 05222903

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 235652

Packaging
100 mL in glass bottle

Sigma Aldrich - D59100

Packaging
1 kg in glass bottle
250 g in glass bottle