2-(2-aminophenyl)acetonitrile

• ChemBase ID: 148646
• Molecular Formular: C8H8N2
• Molecular Mass: 132.16252
• Monoisotopic Mass: 132.06874827
• SMILES: c1ccc(c(c1)CC#N)N
• Canonical SMILES: N#CCc1ccccc1N
• InChI: InChI=1S/C8H8N2/c9-6-5-7-3-1-2-4-8(7)10/h1-4H,5,10H2
• InChIKey: LMDPYYUISNUGGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminophenyl)acetonitrile
• IUPAC Traditional name: 2-(2-aminophenyl)acetonitrile
• Synonyms: 2-Aminobenzeneacetonitrile; (2-Aminophenyl)acetonitrile; 2-(Cyanomethyl)aniline; o-Aminobenzyl Cyanide; 2-Aminobenzylcyanide; 2-(2-Aminophenyl)acetonitrile; 2-Aminophenylacetonitrile; 2-Aminobenzyl cyanide; 邻氨基苯乙腈; 2-氨基苯乙腈

Database IDs

• CAS Number: 2973-50-4
• EC Number: 221-015-0
• MDL Number: MFCD00091082
• PubChem SID: 24861721; 162242821
• PubChem CID: 76307

CALCULATED PROPERTIES

• Acid pKa: 14.198168
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8360363
• LogD (pH = 7.4): 0.8399666
• Log P: 0.840017
• Molar Refractivity: 41.0453 cm^3
• Polarizability: 14.992669 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Brown Solid
• Melting Point: 69-72 °C(lit.)

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 23/24/25-36/37/38
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H315-H319-H331-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-P311
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges

Product Information

• Purity: 95+%; 97%
• Linear Formula: H2NC6H4CH2CN

DETAILS

Sigma Aldrich - 349992

Packaging
1 g in glass bottle
250 mg in glass bottle