4-amino-3,5-dichlorobenzonitrile

• ChemBase ID: 54939
• Molecular Formular: C7H4Cl2N2
• Molecular Mass: 187.02606
• Monoisotopic Mass: 185.9751535
• SMILES: C(#N)c1cc(c(c(c1)Cl)N)Cl
• Canonical SMILES: N#Cc1cc(Cl)c(c(c1)Cl)N
• InChI: InChI=1S/C7H4Cl2N2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2H,11H2
• InChIKey: COFNCCWGWXFACE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3,5-dichlorobenzonitrile
• IUPAC Traditional name: 4-amino-3,5-dichlorobenzonitrile
• Synonyms: 4-Cyano-2,6-dichloroaniline; 4-Amino-3,5-dichlorobenzonitrile 98%; 4-Amino-3,5-dichlorobenzonitrile; 4-Amino-3,5-dichlorobenzonitrile; 4-氨基-3,5-二氯苯甲腈

Database IDs

• CAS Number: 78473-00-4
• EC Number: 278-914-6
• MDL Number: MFCD00017341
• Beilstein Number: 2719605
• PubChem SID: 162059702; 24883224
• PubChem CID: 522706

CALCULATED PROPERTIES

• Acid pKa: 15.480929
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2085054
• LogD (pH = 7.4): 2.2085054
• Log P: 2.2085054
• Molar Refractivity: 46.0896 cm^3
• Polarizability: 17.111311 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116-120 °C(lit.); 116-120°C; 117-119°C

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; 20/21/22-43
• Safety Statements: 36/37; 9-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H317-H332; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%; 98%; TECH
• Linear Formula: H2NC6H2(Cl)2CN

DETAILS

Sigma Aldrich - 642797

Packaging
1, 5 g in glass bottle