4-(methylamino)benzonitrile

• ChemBase ID: 78014
• Molecular Formular: C8H8N2
• Molecular Mass: 132.16252
• Monoisotopic Mass: 132.06874827
• SMILES: N(c1ccc(cc1)C#N)C
• Canonical SMILES: CNc1ccc(cc1)C#N
• InChI: InChI=1S/C8H8N2/c1-10-8-4-2-7(6-9)3-5-8/h2-5,10H,1H3
• InChIKey: JEDXDYXIRZOEKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylamino)benzonitrile
• IUPAC Traditional name: 4-(methylamino)benzonitrile
• Synonyms: 4-(methylamino)-benzonitrile; 4-(Methylamino)benzonitrile; 4-Cyano-N-methylaniline; 4-(Methylamino)benzonitrile; 4-氰基-N-甲基苯胺; 4-甲氨基苯腈

Database IDs

• CAS Number: 4714-62-9
• MDL Number: MFCD00016381
• PubChem SID: 24884770; 162042849
• PubChem CID: 10964551

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3017539
• LogD (pH = 7.4): 1.3021156
• Log P: 1.3021201
• Molar Refractivity: 41.9734 cm^3
• Polarizability: 15.144029 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87-91 °C; 87-91°C; 88 - 90°C
• Hydrophobicity(logP): 1.776

Safety Information

• Storage Warning: Irritant
• RTECS: DI2450000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38-43
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H317-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C8H8N2

DETAILS

Sigma Aldrich - 665843

Packaging
5 g in glass bottle