2-aminoacetonitrile hydrochloride

• ChemBase ID: 70255
• Molecular Formular: C2H5ClN2
• Molecular Mass: 92.5275
• Monoisotopic Mass: 92.01412585
• SMILES: C(#N)CN.Cl
• Canonical SMILES: NCC#N.Cl
• InChI: InChI=1S/C2H4N2.ClH/c3-1-2-4;/h1,3H2;1H
• InChIKey: XFKYKTBPRBZDFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminoacetonitrile hydrochloride
• IUPAC Traditional name: aminoacetonitrile hydrochloride
• Synonyms: 2-aminoacetonitrile hydrochloride; Aminoacetonitrile hydrochloride

Database IDs

• CAS Number: 6011-14-9
• EC Number: 227-865-9
• MDL Number: MFCD00012850
• PubChem SID: 162035978
• PubChem CID: 11491918

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0293362
• LogD (pH = 7.4): -1.1300104
• Log P: -1.0895267
• Molar Refractivity: 14.9827 cm^3
• Polarizability: 5.788656 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): -1.382

Safety Information

• Storage Warning: IRRITANT
• RTECS: MC1950000
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:22
• Safety Statements: S:36/37/39
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%
• Salt Data: HCl

DETAILS

MP Biomedicals - 05225879

MP Biomedicals Rare Chemical collection