3-aminobenzonitrile

• ChemBase ID: 15061
• Molecular Formular: C7H6N2
• Molecular Mass: 118.13594
• Monoisotopic Mass: 118.0530982
• SMILES: c1cc(cc(c1)C#N)N
• Canonical SMILES: N#Cc1cccc(c1)N
• InChI: InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2
• InChIKey: NJXPYZHXZZCTNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminobenzonitrile
• IUPAC Traditional name: M-aminobenzonitrile
• Synonyms: 3-Aminobenzonitrile; 3-Cyanoaniline; 3-Cyanoaniline; m-Aminobenzonitrile; 3-Aminobenzonitrile; 3-氰基苯胺; 3-氨基苯甲腈

Database IDs

• CAS Number: 2237-30-1
• EC Number: 218-800-5
• MDL Number: MFCD00007756
• Beilstein Number: 636498
• PubChem SID: 160978368; 24850100; 24845999
• PubChem CID: 16702

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.99965644
• LogD (pH = 7.4): 1.0004065
• Log P: 1.000416
• Molar Refractivity: 36.48 cm^3
• Polarizability: 13.300956 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-53 °C; 48-53 °C(lit.); 48-53°C; 51-53°C; 51-53°C
• Boiling Point: 289-290°C; 290°C
• Flash Point: >110°C(230°F); 112 °C; 112°C; 233.6 °F

Safety Information

• Storage Warning: TOXIC; Toxic/Irritant/Light Sensitive/Keep Cold
• RTECS: DI2454000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-43; 21/22-43
• Safety Statements: 24-36/37; 36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H317-H332; H311-H302-H317
• GHS Precautionary statements: P280; P280H-P262-P309-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥97.0% (GC); 98%; 99%
• Grade: technical
• Linear Formula: H2NC6H4CN

DETAILS

Sigma Aldrich - 164771

Packaging
25 g in poly bottle
5 g in glass bottle