2-(methylamino)acetonitrile hydrochloride

• ChemBase ID: 69753
• Molecular Formular: C3H7ClN2
• Molecular Mass: 106.55408
• Monoisotopic Mass: 106.02977591
• SMILES: C(#N)CNC.Cl
• Canonical SMILES: CNCC#N.Cl
• InChI: InChI=1S/C3H6N2.ClH/c1-5-3-2-4;/h5H,3H2,1H3;1H
• InChIKey: DFKBQHBEROHUNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)acetonitrile hydrochloride
• IUPAC Traditional name: 2-(methylamino)acetonitrile hydrochloride
• Synonyms: Sarcosinenitrile hydrochloride; Methylaminoacetonitrile hydrochloride; 2-(methylamino)acetonitrile hydrochloride; Methylaminoacetonitrile hydrochloride; 甲氨基乙腈 盐酸盐; 甲胺基乙氰 盐酸盐

Database IDs

• CAS Number: 25808-30-4
• EC Number: 247-277-6
• MDL Number: MFCD00012587
• Beilstein Number: 3908975
• PubChem SID: 24896771; 162035478
• PubChem CID: 117641

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.106923
• LogD (pH = 7.4): -0.6667853
• Log P: -0.6569463
• Molar Refractivity: 19.7573 cm^3
• Polarizability: 7.62496 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 106°C; 103-106 °C(lit.); 106-108 °C
• Hydrophobicity(logP): 0.0

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (AT); 95%; 95+%; 97%; 98%
• Grade: purum
• Impurities: ≤2% water
• Linear Formula: CH3NHCH2CN · HCl

DETAILS

Sigma Aldrich - M28103

Packaging
25, 100 g in poly bottle