2-amino-5-methylbenzonitrile

• ChemBase ID: 140942
• Molecular Formular: C8H8N2
• Molecular Mass: 132.16252
• Monoisotopic Mass: 132.06874827
• SMILES: Cc1ccc(c(c1)C#N)N
• Canonical SMILES: N#Cc1cc(C)ccc1N
• InChI: InChI=1S/C8H8N2/c1-6-2-3-8(10)7(4-6)5-9/h2-4H,10H2,1H3
• InChIKey: OZLMBXPYRDASTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-methylbenzonitrile
• IUPAC Traditional name: 2-amino-5-methylbenzonitrile
• Synonyms: 2-Amino-5-methylbenzonitrile; 2-Amino-5-methylbenzonitrile; 2-氨基-5-甲基苯甲腈

Database IDs

• CAS Number: 5925-93-9
• MDL Number: MFCD00267506
• PubChem SID: 162235179
• PubChem CID: 242778

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5129632
• LogD (pH = 7.4): 1.5138264
• Log P: 1.5138375
• Molar Refractivity: 41.5212 cm^3
• Polarizability: 15.067195 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59-63 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: 95+%; 97%
• Linear Formula: H2NC6H3(CH3)CN

DETAILS

Sigma Aldrich - 696331

Packaging
1 g in glass bottle