2,2-bis(2-chloro-5-nitrophenyl)acetonitrile hydrate

• ChemBase ID: 54616
• Molecular Formular: C14H9Cl2N3O5
• Molecular Mass: 370.14436
• Monoisotopic Mass: 368.99192576
• SMILES: [N+](=O)(c1cc(C(c2cc([N+](=O)[O-])ccc2Cl)C#N)c(cc1)Cl)[O-].O
• Canonical SMILES: N#CC(c1cc(ccc1Cl)[N+](=O)[O-])c1cc(ccc1Cl)[N+](=O)[O-].O
• InChI: InChI=1S/C14H7Cl2N3O4.H2O/c15-13-3-1-8(18(20)21)5-10(13)12(7-17)11-6-9(19(22)23)2-4-14(11)16;/h1-6,12H;1H2
• InChIKey: BOEONDOHCYIJPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-bis(2-chloro-5-nitrophenyl)acetonitrile hydrate
• IUPAC Traditional name: 2,2-bis(2-chloro-5-nitrophenyl)acetonitrile hydrate
• Synonyms: 2,2-Bis(2-chloro-5-nitrophenyl)acetonitrile hydrate

Database IDs

• MDL Number: MFCD18651764
• PubChem SID: 162059379
• PubChem CID: 53396397

CALCULATED PROPERTIES

• Acid pKa: 7.632605
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.4306054
• LogD (pH = 7.4): 4.233909
• Log P: 4.433791
• Molar Refractivity: 85.2734 cm^3
• Polarizability: 31.129747 Å^3
• Polar Surface Area: 115.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211 °C; 209-211°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%