2-amino-3,5-dibromobenzonitrile

• ChemBase ID: 74518
• Molecular Formular: C7H4Br2N2
• Molecular Mass: 275.92806
• Monoisotopic Mass: 273.87412214
• SMILES: N#Cc1c(c(cc(c1)Br)Br)N
• Canonical SMILES: N#Cc1cc(Br)cc(c1N)Br
• InChI: InChI=1S/C7H4Br2N2/c8-5-1-4(3-10)7(11)6(9)2-5/h1-2H,11H2
• InChIKey: WLZCMGXAEXFAQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3,5-dibromobenzonitrile
• IUPAC Traditional name: 2-amino-3,5-dibromobenzonitrile
• Synonyms: 2-Amino-3,5-dibromobenzonitrile; 2-Amino-3,5-dibromobenzonitrile; 2-氨基-3,5-二溴苯腈

Database IDs

• CAS Number: 68385-95-5
• MDL Number: MFCD00179571
• PubChem SID: 162039437; 24883225
• PubChem CID: 2734082

CALCULATED PROPERTIES

• Acid pKa: 17.579014
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5379093
• LogD (pH = 7.4): 2.5379212
• Log P: 2.5379212
• Molar Refractivity: 51.7256 cm^3
• Polarizability: 19.23049 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152-156 °C(lit.); 160-163°C

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: H2NC6H2(Br)2CN

DETAILS

Sigma Aldrich - 642800

Packaging
5 g in glass bottle