3-chloropropanenitrile

• ChemBase ID: 125370
• Molecular Formular: C3H4ClN
• Molecular Mass: 89.52356
• Monoisotopic Mass: 89.00322681
• SMILES: ClCCC#N
• Canonical SMILES: ClCCC#N
• InChI: InChI=1S/C3H4ClN/c4-2-1-3-5/h1-2H2
• InChIKey: GNHMRTZZNHZDDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloropropanenitrile
• IUPAC Traditional name: 3-chloropropionitrile
• Synonyms: 1-Chloro-2-cyanoethane; β-Chloropropionitrile; 3-Chloropropionitrile; 3-Chloropropionitrile; 3-氯丙腈

Database IDs

• CAS Number: 542-76-7
• EC Number: 208-827-0
• MDL Number: MFCD00001952
• Beilstein Number: 1098454
• Merck Index: 142160
• PubChem SID: 24892911; 162219720
• PubChem CID: 10963
• Chemspider ID: 10498
• Wikipedia Title: 3-Chloropropionitrile

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.6089597
• LogD (pH = 7.4): 0.6089597
• Log P: 0.6089597
• Molar Refractivity: 21.0756 cm^3
• Polarizability: 7.9784846 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -51°C; -52--50 °C(lit.)
• Boiling Point: 174-176 °C(lit.); 174-176°C
• Flash Point: 181.4 °F; 75°C(167°F); 83 °C
• Density: 1.143; 1.144 g/mL at 25 °C(lit.)
• Refractive Index: 1.4380; n20/D 1.438; n20/D 1.438(lit.)

Safety Information

• RTECS: UG1400000
• European Hazard Symbols: Highly toxic (T+)
• UN Number: 3276; UN3276
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 23-28; 28
• Safety Statements: 20-28-36/37-45; 36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H331; H301-H227
• GHS Precautionary statements: P210-P280-P301+P310-P321-P405-P501A; P261-P264-P301 + P310-P311
• 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 2

Product Information

• Purity: ≥95.0% (GC); 98%
• Grade: purum
• Linear Formula: ClCH2CH2CN

DETAILS

Sigma Aldrich - C69101

Packaging
100, 500 g in glass bottle