1,3-dichlorobutane

• ChemBase ID: 109450
• Molecular Formular: C4H8Cl2
• Molecular Mass: 127.01232
• Monoisotopic Mass: 126.00030562
• SMILES: CC(Cl)CCCl
• Canonical SMILES: ClCCC(Cl)C
• InChI: InChI=1S/C4H8Cl2/c1-4(6)2-3-5/h4H,2-3H2,1H3
• InChIKey: QBGVARBIQGHVKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dichlorobutane
• IUPAC Traditional name: butane, 1,3-dichloro-
• Synonyms: 1,3-DICHLOROBUTANE; 1,3-Dichlorobutane; 1,3-二氯丁烷

Database IDs

• CAS Number: 1190-22-3
• EC Number: 214-718-9
• MDL Number: MFCD00000870
• PubChem SID: 162096253; 24893980
• PubChem CID: 14480

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.9770393
• LogD (pH = 7.4): 1.9770393
• Log P: 1.9770393
• Molar Refractivity: 29.9398 cm^3
• Polarizability: 11.793609 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 134 °C(lit.)
• Flash Point: 31 °C; 87.8 °F
• Density: 1.115 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4431(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37
• Safety Statements: 16-26-27-33-36/37/39
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H319-H335
• GHS Precautionary statements: P261-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 3

Product Information

• Purity: 99%
• Linear Formula: CH3CH(Cl)CH2CH2Cl

DETAILS

MP Biomedicals - 05211098

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D59003

Packaging
25 g in glass bottle