4-aminobenzonitrile

• ChemBase ID: 15063
• Molecular Formular: C7H6N2
• Molecular Mass: 118.13594
• Monoisotopic Mass: 118.0530982
• SMILES: c1c(ccc(c1)C#N)N
• Canonical SMILES: N#Cc1ccc(cc1)N
• InChI: InChI=1S/C7H6N2/c8-5-6-1-3-7(9)4-2-6/h1-4H,9H2
• InChIKey: YBAZINRZQSAIAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-aminobenzonitrile
• IUPAC Traditional name: P-aminobenzonitrile
• Synonyms: 4-Aminobenzonitrile; 4-Aminobenzonitrile; Anthranilonitrile; 1-Amino-2-cyanobenzene; 2-Cyano-1-aminobenzene; 2-Cyanoaniline; 2-Cyanophenylamine; o-Aminobenzonitrile; o-Cyanoaniline; 2-Aminobenzonitrile; p-AMINOBENZONITRILE; 4-Cyanoaniline; 4-氰基苯胺; 4-氨基苯甲腈

Database IDs

• CAS Number: 1885-29-6; 873-74-5
• EC Number: 212-850-1
• MDL Number: MFCD00007821
• Beilstein Number: 774507
• PubChem SID: 24846001; 24848827; 160978370
• PubChem CID: 13396

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0003577
• LogD (pH = 7.4): 1.0004153
• Log P: 1.000416
• Molar Refractivity: 36.48 cm^3
• Polarizability: 13.29985 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Yellow Solid
• Melting Point: 47-49°C; 83-85 °C(lit.); 83-85°C; 83-87°C; 84-86 °C

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/Irritant/Light Sensitive/Moisture Sensitive/Keep Cold/Store under Argon
• RTECS: BX2320000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2811; UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 21/22-36; 22-36; R:22-36
• Safety Statements: 26-36; 26-36/37; S:26-36/37/39
• TSCA Listed: true; 是
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H319; H301-H319
• GHS Precautionary statements: P280H-P305+P351+P338-P309-P310; P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: ≥97.0% (HPLC); 97%; 98%
• Grade: purum
• Linear Formula: H2NC6H4CN

DETAILS

Sigma Aldrich - 147753

Packaging
10, 50 g in glass bottle

Toronto Research Chemicals - A591700

Used for induction of nitrilase activity in Arthrobacter. Used as radioprotective agent.

REFERENCES

• Houseman, A., et al.: Biochem. 32, 4430 (1993)