3-chloro-2-methylpropanenitrile

• ChemBase ID: 146120
• Molecular Formular: C4H6ClN
• Molecular Mass: 103.55014
• Monoisotopic Mass: 103.01887688
• SMILES: CC(CCl)C#N
• Canonical SMILES: CC(C#N)CCl
• InChI: InChI=1S/C4H6ClN/c1-4(2-5)3-6/h4H,2H2,1H3
• InChIKey: XXZVBSPSFVERCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-methylpropanenitrile
• IUPAC Traditional name: 3-chloro-2-methylpropanenitrile
• Synonyms: 3-Chloro-2-methylpropionitrile; 3-氯-2-甲基丙腈

Database IDs

• CAS Number: 7659-45-2
• EC Number: 231-624-3
• MDL Number: MFCD00001874
• PubChem SID: 162240319; 24849029
• PubChem CID: 98294

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.151946
• LogD (pH = 7.4): 1.151946
• Log P: 1.151946
• Molar Refractivity: 25.6501 cm^3
• Polarizability: 9.797664 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 60 °C/15 mmHg(lit.)
• Flash Point: 141.8 °F; 61 °C
• Density: 1.078 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.434(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 3276
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/21/22
• Safety Statements: 16-26-27-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• 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: 95%
• Linear Formula: ClCH2CH(CH3)CN

DETAILS

Sigma Aldrich - 150428

Packaging
25 g in glass bottle