2-chloropropanenitrile

• ChemBase ID: 144911
• Molecular Formular: C3H4ClN
• Molecular Mass: 89.52356
• Monoisotopic Mass: 89.00322681
• SMILES: CC(C#N)Cl
• Canonical SMILES: CC(C#N)Cl
• InChI: InChI=1S/C3H4ClN/c1-3(4)2-5/h3H,1H3
• InChIKey: JNAYPRPPXRWGQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloropropanenitrile
• IUPAC Traditional name: propanenitrile, 2-chloro-
• Synonyms: 2-Chloropropionitrile; 2-chloropropanenitrile; 2-氯丙腈

Database IDs

• CAS Number: 1617-17-0
• EC Number: 216-570-0
• MDL Number: MFCD00001859
• PubChem SID: 162239123; 24851546
• PubChem CID: 519225

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.9407112
• LogD (pH = 7.4): 0.9407112
• Log P: 0.9407112
• Molar Refractivity: 20.8701 cm^3
• Polarizability: 7.9833784 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Boiling Point: 120-122 °C(lit.)
• Flash Point: 33 °C; 91.4 °F
• Density: 1.012 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.413(lit.)
• Hydrophobicity(logP): 0.748

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 3275
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 10-23/24/25-36/37/38
• Safety Statements: 16-26-27-36/37/39-45
• GHS Pictograms: GHS02; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H301-H311-H315-H319-H331-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-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 3275 6.1/PG 2

Product Information

• Purity: 95%
• Linear Formula: CH3CH(Cl)CN

DETAILS

Sigma Aldrich - 192406

Packaging
5, 25 g in glass bottle