4-chlorobutanenitrile

• ChemBase ID: 18792
• Molecular Formular: C4H6ClN
• Molecular Mass: 103.55014
• Monoisotopic Mass: 103.01887688
• SMILES: ClCCCC#N
• Canonical SMILES: ClCCCC#N
• InChI: InChI=1S/C4H6ClN/c5-3-1-2-4-6/h1-3H2
• InChIKey: ZFCFBWSVQWGOJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chlorobutanenitrile
• IUPAC Traditional name: butanenitrile, 4-chloro-
• Synonyms: 4-Chlorobutyronitrile; 1-Chloro-3-cyanopropane; 4-Chlorobutanenitrile 98%; 4-Chlorobutyronitrile; 4-氯丁腈

Database IDs

• CAS Number: 628-20-6
• EC Number: 211-031-6
• MDL Number: MFCD00001972
• Beilstein Number: 1633582
• PubChem SID: 24854423; 160982099; 24892553
• PubChem CID: 12336

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.8976209
• LogD (pH = 7.4): 0.8976209
• Log P: 0.8976209
• Molar Refractivity: 25.8306 cm^3
• Polarizability: 9.7973 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Clear Colourless Liquid
• Boiling Point: 195-197 °C(lit.); 195-197°C; 195-197°C
• Flash Point: 195.8 °F; 85°C(185°F); 91 °C
• Density: 1.084; 1.095 g/mL at 20 °C; 1.1 g/ml
• Refractive Index: 1.4440; n20/D 1.442; n20/D 1.442(lit.)

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT; Toxic
• RTECS: ET9020000
• European Hazard Symbols: Toxic (T)
• UN Number: 3276; UN3276
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 25; 25-36/37/38
• Safety Statements: 26-36/37-45; 45
• TSCA Listed: false; 是
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301; H301-H315-H319-H335-H227
• GHS Precautionary statements: P210-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3276 6.1/PG 3

Product Information

• Purity: ~98%; ≥97.0% (GC); 97%; 98%
• Grade: purum
• Linear Formula: Cl(CH2)3CN

DETAILS

MP Biomedicals - 02150608

Purity: ∼98%
1 ml = approx. 1.1 g

Sigma Aldrich - C30000

Packaging
100, 500 g in glass bottle