2-cyanoacetohydrazide

• ChemBase ID: 81406
• Molecular Formular: C3H5N3O
• Molecular Mass: 99.0913
• Monoisotopic Mass: 99.0432618
• SMILES: N#CCC(=O)NN
• Canonical SMILES: NNC(=O)CC#N
• InChI: InChI=1S/C3H5N3O/c4-2-1-3(7)6-5/h1,5H2,(H,6,7)
• InChIKey: HPHBOJANXDKUQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyanoacetohydrazide
• IUPAC Traditional name: cyacetacide
• Synonyms: 2-Cyanoacetohydrazide; Cyanoacetic hydrazide; Cyanoacetohydrazide; Cyacetacide; Cyanoacetohydrazide; Cyanoacetic acid hydrazide; 氰基乙酰肼; 氰乙酰肼; 氰基乙酰肼

Database IDs

• CAS Number: 140-87-4
• EC Number: 205-437-2
• MDL Number: MFCD00007611
• Beilstein Number: 1751498
• Merck Index: 142680
• PubChem SID: 162068525; 24893112
• PubChem CID: 8820

CALCULATED PROPERTIES

• Acid pKa: 6.483135
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4930382
• LogD (pH = 7.4): -2.0969512
• Log P: -1.3765867
• Molar Refractivity: 24.2734 cm^3
• Polarizability: 8.826688 Å^3
• Polar Surface Area: 78.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-110°C; 108-110 °C(lit.); 108-110°C

Safety Information

• Storage Warning: Irritant
• RTECS: AG4200000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2811; UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 20/21/22-36/37/38; 22-36/37/38
• Safety Statements: 26-28-36/37/39-45; 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H312-H315-H319-H332-H335; H301-H315-H319-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 98%
• Linear Formula: NCCH2CONHNH2

DETAILS

Sigma Aldrich - C88602

Packaging
25 g in glass bottle