2-[(cyanomethyl)amino]acetonitrile

• ChemBase ID: 78393
• Molecular Formular: C4H5N3
• Molecular Mass: 95.1026
• Monoisotopic Mass: 95.04834718
• SMILES: N(CC#N)CC#N
• Canonical SMILES: N#CCNCC#N
• InChI: InChI=1S/C4H5N3/c5-1-3-7-4-2-6/h7H,3-4H2
• InChIKey: BSRDNMMLQYNQQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(cyanomethyl)amino]acetonitrile
• IUPAC Traditional name: acetonitrile, 2,2'-iminobis-
• Synonyms: Iminodiacetonitrile; Iminodiacetonitrile; Bis(cyanomethyl)amine; Bis(cyanomethyl)amine; 2,2'-Azanediyldiacetonitrile; 亚氨基二乙腈; 二乙酸亚胺

Database IDs

• CAS Number: 628-87-5
• EC Number: 211-058-3
• MDL Number: MFCD00001887
• Beilstein Number: 773803
• PubChem SID: 24848896; 162043162
• PubChem CID: 69413

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1210381
• LogD (pH = 7.4): -1.1210145
• Log P: -1.1210141
• Molar Refractivity: 24.8212 cm^3
• Polarizability: 9.332928 Å^3
• Polar Surface Area: 59.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69-71 °C(lit.); 69-71°C; 75-79°C

Safety Information

• Storage Warning: Harmful/Irritant
• RTECS: AM0650000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; 22-36/37/38
• Safety Statements: 26-36/37; 26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%
• Grade: technical grade
• Linear Formula: HN(CH2CN)2

DETAILS

Sigma Aldrich - 148253

Packaging
5, 100, 500 g in glass bottle