1,2-dichlorobutane

• ChemBase ID: 146816
• Molecular Formular: C4H8Cl2
• Molecular Mass: 127.01232
• Monoisotopic Mass: 126.00030562
• SMILES: CCC(CCl)Cl
• Canonical SMILES: CCC(CCl)Cl
• InChI: InChI=1S/C4H8Cl2/c1-2-4(6)3-5/h4H,2-3H2,1H3
• InChIKey: PQBOTZNYFQWRHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dichlorobutane
• IUPAC Traditional name: 1,2-dichlorobutane
• Synonyms: 1,2-Dichlorobutane; 1,2-二氯丁烷

Database IDs

• CAS Number: 616-21-7
• EC Number: 210-469-5
• MDL Number: MFCD00013676
• Beilstein Number: 1731376
• PubChem SID: 162241008; 24846699
• PubChem CID: 12017

CALCULATED PROPERTIES

• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.4396021
• LogD (pH = 7.4): 2.4396021
• Log P: 2.4396021
• Molar Refractivity: 29.5984 cm^3
• Polarizability: 11.79442 Å^3

PROPERTIES

Physical Property

• Boiling Point: 124°C; 125 °C(lit.)
• Flash Point: 27 °C; 30°C(86°F); 80.6 °F
• Auto Ignition Point: 529 °F
• Density: 1.112; 1.112 g/mL at 25 °C(lit.)
• Refractive Index: 1.4450; n20/D 1.445(lit.)
• Vapor Pressure: 28 mmHg ( 32 °C)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10; 10-36/37/38
• Safety Statements: 9-16-23-26-33-36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• Explode Limits: 2.25-9.25 %, 20 °F
• GHS Hazard statements: H226; 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), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 97+%; 98%
• Linear Formula: C2H5CH(Cl)CH2Cl

DETAILS

Sigma Aldrich - 105465

Packaging
10 mL in glass bottle