2-amino-6-methylbenzonitrile

• ChemBase ID: 158455
• Molecular Formular: C8H8N2
• Molecular Mass: 132.16252
• Monoisotopic Mass: 132.06874827
• SMILES: Cc1cccc(c1C#N)N
• Canonical SMILES: N#Cc1c(C)cccc1N
• InChI: InChI=1S/C8H8N2/c1-6-3-2-4-8(10)7(6)5-9/h2-4H,10H2,1H3
• InChIKey: PKOMYWHVCYHAHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-methylbenzonitrile
• IUPAC Traditional name: 2-amino-6-methylbenzonitrile
• Synonyms: 2-amino-6-methylbenzonitrile; 6-Amino-o-tolunitrile; 2-Amino-6-methylbenzonitrile; 2-氨基-6-甲基苯腈; 2-氨基-6-甲基苯甲腈

Database IDs

• CAS Number: 56043-01-7
• MDL Number: MFCD00058686
• Beilstein Number: 2082175
• PubChem SID: 162252591; 24846177
• PubChem CID: 279973

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5131574
• LogD (pH = 7.4): 1.5138289
• Log P: 1.5138375
• Molar Refractivity: 41.5212 cm^3
• Polarizability: 15.068945 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127-132 °C
• Hydrophobicity(logP): 1.637

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0%; 95%
• Empirical Formula (Hill Notation): C8H8N2

DETAILS

Sigma Aldrich - 08419

Caution
may discolor to brown on storage