2-phenylpropanenitrile

• ChemBase ID: 8332
• Molecular Formular: C9H9N
• Molecular Mass: 131.17446
• Monoisotopic Mass: 131.07349929
• SMILES: c1cccc(c1)C(C#N)C
• Canonical SMILES: CC(c1ccccc1)C#N
• InChI: InChI=1S/C9H9N/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8H,1H3
• InChIKey: NVAOLENBKNECGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylpropanenitrile
• IUPAC Traditional name: benzeneacetonitrile, α-methyl-
• Synonyms: α-Methyl-benzeneacetonitrile; Hydratroponitrile; (+/-)-α-Methylbenzeneacetonitrile; NSC 11264; NSC 37485; dl-2-Phenylpropionitrile; dl-α-Phenylethyl Isocyanide; α-Cyanoethylbenzene; α-Methylbenzeneacetonitrile; α-Methylbenzyl Cyanide; α-Phenylethyl Cyanide; 2-Phenylpropionitrile; α-Methylphenylacetonitrile; α-Methylbenzyl cyanide; alpha-Methylbenzyl cyanide; 2-Phenylpropionitrile; alpha-Methylphenylacetonitrile; α-Methylphenylacetonitrile; α-甲基苯乙腈; α-甲基苄腈; α-甲基苯乙腈 97%

Database IDs

• CAS Number: 1823-91-2
• EC Number: 217-354-9
• MDL Number: MFCD00001871
• Beilstein Number: 774576
• PubChem SID: 160971639; 24896801
• PubChem CID: 15761

CALCULATED PROPERTIES

• Acid pKa: 14.723603
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2119293
• LogD (pH = 7.4): 2.2119293
• Log P: 2.2119293
• Molar Refractivity: 40.9194 cm^3
• Polarizability: 15.714214 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Clear Pale Yellow Oil
• Boiling Point: 230-232°C; 230-232°C
• Flash Point: 201.2 °F; 93°C(199°F); 94 °C
• Density: 0.985; 0.985 g/mL at 25 °C(lit.)
• Refractive Index: 1.5106; n20/D 1.5106(lit.)

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: LACHRYMATOR, TOXIC
• European Hazard Symbols: Toxic (T); Harmful (Xn)
• UN Number: 3276; UN3276
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 20/21/22-36/37/38; 23/24/25-36/38
• Safety Statements: 26-27-37/39; 26-36/37-45
• TSCA Listed: false; 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H311-H331-H315-H319-H227; H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P210-P301+P310-P305+P351+P338-P361-P405-P501A; P261-P280-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 3276 6.1/PG 3

Product Information

• Purity: 96%; 97%
• Linear Formula: C6H5CH(CH3)CN

DETAILS

Sigma Aldrich - M31503

Packaging
25 g in glass bottle