5-amino-2-methylbenzonitrile

• ChemBase ID: 44184
• Molecular Formular: C8H8N2
• Molecular Mass: 132.16252
• Monoisotopic Mass: 132.06874827
• SMILES: c1(c(ccc(c1)N)C)C#N
• Canonical SMILES: N#Cc1cc(N)ccc1C
• InChI: InChI=1S/C8H8N2/c1-6-2-3-8(10)4-7(6)5-9/h2-4H,10H2,1H3
• InChIKey: YDZVQWCVKXYGIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-methylbenzonitrile
• IUPAC Traditional name: 5-amino-2-methylbenzonitrile
• Synonyms: 5-Amino-2-methylbenzenecarbonitrile; 5-Amino-2-methylbenzonitrile; 3-Cyano-4-methylaniline; 4-Amino-2-cyanotoluene; 5-Amino-2-methylbenzonitrile; 5-氨基-2-甲基苯甲腈

Database IDs

• CAS Number: 50670-64-9
• MDL Number: MFCD00017608
• PubChem SID: 24874707; 162048947
• PubChem CID: 2735365

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5112163
• LogD (pH = 7.4): 1.5138043
• Log P: 1.5138375
• Molar Refractivity: 41.5212 cm^3
• Polarizability: 15.066995 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-91 °C(lit.); 92-95°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• 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: >95%; 95+%; 97%
• Linear Formula: H2NC6H3(CH3)CN

DETAILS

Sigma Aldrich - 549584

Packaging
5, 25 g in glass bottle