2-(methylideneamino)acetonitrile

• ChemBase ID: 108479
• Molecular Formular: C3H4N2
• Molecular Mass: 68.07726
• Monoisotopic Mass: 68.03744814
• SMILES: C=NCC#N
• Canonical SMILES: C=NCC#N
• InChI: InChI=1S/C3H4N2/c1-5-3-2-4/h1,3H2
• InChIKey: GFZMFCVDDFHSJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylideneamino)acetonitrile
• IUPAC Traditional name: 2-(methylideneamino)acetonitrile
• Synonyms: 2-(methyleneamino)acetonitrile; N-Methyleneglycinonitrile; Methyleneaminoacetonitrile; Methyleneiminoacetonitrile; METHYLENEAMINOACETONITRILE; 亚甲基亚氨基乙腈

Database IDs

• CAS Number: 109-82-0
• EC Number: 203-709-5
• MDL Number: MFCD00001889
• Beilstein Number: 1848155
• Merck Index: 146057
• PubChem SID: 162094383
• PubChem CID: 8015

CALCULATED PROPERTIES

• Acid pKa: 12.134863
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.71176934
• LogD (pH = 7.4): -0.6949327
• Log P: -0.69470567
• Molar Refractivity: 18.3247 cm^3
• Polarizability: 6.8364816 Å^3
• Polar Surface Area: 36.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-129°C

Safety Information

• RTECS: MC1925000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 05207497

MP Biomedicals Rare Chemical collection