2-(4-aminophenyl)acetonitrile

• ChemBase ID: 78713
• Molecular Formular: C8H8N2
• Molecular Mass: 132.16252
• Monoisotopic Mass: 132.06874827
• SMILES: N#CCc1ccc(cc1)N
• Canonical SMILES: N#CCc1ccc(cc1)N
• InChI: InChI=1S/C8H8N2/c9-6-5-7-1-3-8(10)4-2-7/h1-4H,5,10H2
• InChIKey: YCWRFIYBUQBHJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-aminophenyl)acetonitrile
• IUPAC Traditional name: (4-amino-phenyl)-acetonitrile
• Synonyms: 4-Aminobenzyl cyanide; 2-(4-Aminophenyl)acetonitrile; 4-Aminophenylacetonitrile; 4-Aminobenzyl cyanide; p-AMINOBENZYL CYANIDE; 4-Aminophenylacetonitrile; (4-aminophenyl)acetonitrile; 对氨基苯乙腈; 4-氨基苯乙腈; 4-氨基苯基乙腈

Database IDs

• CAS Number: 3544-25-0; 2973-50-4
• EC Number: 222-587-4
• MDL Number: MFCD00007912
• Beilstein Number: 1100108
• PubChem SID: 162043476; 24890837
• PubChem CID: 77000

CALCULATED PROPERTIES

• Acid pKa: 14.829192
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8192123
• LogD (pH = 7.4): 0.83974874
• Log P: 0.840017
• Molar Refractivity: 41.0453 cm^3
• Polarizability: 14.992392 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C; 42-46°C; 45-48 °C(lit.); 45-48°C
• Boiling Point: 312 °C(lit.); 312°C; 312°C
• Flash Point: >110°C(230°F); 113 °C; 113°C; 235.4 °F
• Hydrophobicity(logP): 0.337

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22; 20/21/22-36/37/38
• Safety Statements: 26-36/37; 36
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 99%
• Linear Formula: H2NC6H4CH2CN

DETAILS

MP Biomedicals - 05201432

MP Biomedicals Rare Chemical collection

Sigma Aldrich - A42050

Packaging
10 g in glass bottle