2-aminobenzonitrile

• ChemBase ID: 15062
• Molecular Formular: C7H6N2
• Molecular Mass: 118.13594
• Monoisotopic Mass: 118.0530982
• SMILES: c1ccc(c(c1)C#N)N
• Canonical SMILES: N#Cc1ccccc1N
• InChI: InChI=1S/C7H6N2/c8-5-6-3-1-2-4-7(6)9/h1-4H,9H2
• InChIKey: HLCPWBZNUKCSBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminobenzonitrile
• IUPAC Traditional name: benzonitrile, 2-amino-
• Synonyms: o-Aminobenzonitrile; 2-Cyanoaniline; Anthranilonitrile; 2-Aminobenzonitrile; 2-Aminobenzonitrile; ANTHRANILONITRILE; 4-(Carbomethoxy)aniline; 4-(Methoxycarbonyl)aniline; 4-Aminobenzenecarboxylic Acid Methyl Ester; 4-Aminobenzoic Acid Methyl Ester; Methyl 4-Aminobenzoate; Methyl 4-Aminophenylcarboxylate; Methyl Aniline-4-carboxylate; Methyl p-Aminobenzoate; NSC 3783; p-(Methoxycarbonyl)aniline; p-Aminobenzoic Acid Methyl Ester; p-Carbomethoxyaniline; 4-Aminobenzoic Acid Methyl Ester; 2-氰基苯胺; 邻氨基苯腈; 2-氨基苯甲腈

Database IDs

• CAS Number: 1885-29-6; 619-45-4
• EC Number: 217-549-9
• MDL Number: MFCD00007631
• Beilstein Number: 907187
• PubChem SID: 24891392; 24845998; 160978369
• PubChem CID: 72913

CALCULATED PROPERTIES

• Molar Refractivity: 36.48 cm^3
• Polarizability: 13.302024 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0000793
• LogD (pH = 7.4): 1.0004119
• Log P: 1.000416

PROPERTIES

Physical Property

• Apperance: Light Pink Solid
• Melting Point: 45-48 °C(lit.); 45-48°C; 45-49°C; 45-50 °C; 47-49°C
• Boiling Point: 148-150°C/20mm; 267-268 °C(lit.); 267-268°C; 286°C
• Flash Point: 113°C; 145°C(293°F)

Safety Information

• Storage Warning: Harmful; IRRITANT, TOXIC
• RTECS: CB4575000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN3439
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38-43; 21
• Safety Statements: 26-36/37; 36/37
• TSCA Listed: true; 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H317-H319-H332-H335; H311
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P280H-P309-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥98.0% (HPLC); 98%
• Grade: purum
• Linear Formula: H2NC6H4CN

DETAILS

MP Biomedicals - 05211951

MP Biomedicals Rare Chemical collection

Sigma Aldrich - A89901

Packaging
25, 100 g in glass bottle

Toronto Research Chemicals - A591505

Protected 4-Aminobenzoic Acid (A591500). Widely distributed in nature as a B complex factor. Baker’s yeast contains 5 to 6 ppm, brewer’s yeast from 10 to 100 ppm. Occurs free and in ester form.

REFERENCES

• Robbins, M.L., et al.: J. Immunol., 64, 431 (1950)
• Roshick, C., et al.: J. Biol. Chem., 275, 38111 (1950)
• He, J., et al.: Chem. Biol., 10, 1225 (1950)
• Jiang, W., et al.: Science, 316, 1188 (1950)
• Zocher, G., et al.: J. Mol. Biol., 373, 65 (2007)