2-amino-3,5-dichlorobenzonitrile

• ChemBase ID: 18427
• Molecular Formular: C7H4Cl2N2
• Molecular Mass: 187.02606
• Monoisotopic Mass: 185.9751535
• SMILES: c1(cc(c(c(c1)C#N)N)Cl)Cl
• Canonical SMILES: N#Cc1cc(Cl)cc(c1N)Cl
• InChI: InChI=1S/C7H4Cl2N2/c8-5-1-4(3-10)7(11)6(9)2-5/h1-2H,11H2
• InChIKey: ZHKNDJRPOVUPMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3,5-dichlorobenzonitrile
• IUPAC Traditional name: 2-amino-3,5-dichlorobenzonitrile
• Synonyms: 2-Amino-3,5-dichlorobenzonitrile; 2-Amino-3,5-dichlorobenzonitrile 98%; 2-Amino-3,5-dichlorobenzonitrile; 2-氨基-3,5-二氯苯腈

Database IDs

• CAS Number: 36764-94-0
• MDL Number: MFCD00158947
• PubChem SID: 24883226; 160981734
• PubChem CID: 737215

CALCULATED PROPERTIES

• Acid pKa: 16.807512
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2085025
• LogD (pH = 7.4): 2.2085054
• Log P: 2.2085054
• Molar Refractivity: 46.0896 cm^3
• Polarizability: 17.098482 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119-121°C; 123-127 °C(lit.)

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-43
• Safety Statements: 36/37
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 642819

Packaging
1, 5 g in glass bottle