2-amino-5-chlorobenzonitrile

• ChemBase ID: 69570
• Molecular Formular: C7H5ClN2
• Molecular Mass: 152.581
• Monoisotopic Mass: 152.01412585
• SMILES: C(#N)c1c(ccc(c1)Cl)N
• Canonical SMILES: N#Cc1cc(Cl)ccc1N
• InChI: InChI=1S/C7H5ClN2/c8-6-1-2-7(10)5(3-6)4-9/h1-3H,10H2
• InChIKey: QYRDWARBHMCOAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-chlorobenzonitrile
• IUPAC Traditional name: 2-amino-5-chlorobenzonitrile
• Synonyms: 4-Chloro-2-cyanoaniline; 5-Chloroanthranilonitrile; 2-Amino-5-chlorobenzonitrile; 2-Amino-5-chlorobenzonitrile; 2-氨基-5-氯苯甲腈; 5-氯邻氨基苯腈; 2-氨基-5-氯苯腈

Database IDs

• CAS Number: 5922-60-1
• EC Number: 227-651-5
• MDL Number: MFCD00017106
• PubChem SID: 162035296; 24850479
• PubChem CID: 80019

CALCULATED PROPERTIES

• Acid pKa: 19.86509
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6044097
• LogD (pH = 7.4): 1.6044601
• Log P: 1.6044607
• Molar Refractivity: 41.2848 cm^3
• Polarizability: 15.164581 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94-97°C; 96-99 °C(lit.); 96-99°C
• Boiling Point: 132-135 °C/0.5 mmHg(lit.); 132-135°C/0.5mm; 132-135°C/0.5mm
• Flash Point: 113 °C; 113°C; 235.4 °F

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/Irritant/Light Sensitive/Keep Cold
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: false; 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H311-H332-H315-H319-H335; H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P361-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%; 98%
• Linear Formula: H2NC6H3(Cl)CN

DETAILS

Sigma Aldrich - 174335

Packaging
5 g in glass bottle