CAS 627-70-3 Acetazine (HCID 79085)

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Basic information

CAS: 627-70-3
Standard SMILES: CC(C)=NN=C(C)C
InChIKey: PFLUPZGCTVGDLV-UHFFFAOYSA-N
Molecular formula: C6H12N2
Average molar mass: 112.17 g/mol
Monoisotopic mass: 112.10004838

Names & identifiers

Preferred name: Acetazine
IUPAC: N-(propan-2-ylideneamino)propan-2-imine
English name: ACETONE AZINE
Molecular formula: C6H12N2
Molecular weight: 112.17

Names & synonyms

Acetone azine627-70-3Acetone, azineKetazineAcetone ketazineDimethyl ketazine2-Propanone, (1-methylethylidene)hydrazoneEINECS 211-009-6Q18Y7G3ZPBNSC 52680NSC 170328BRN 0956583

Show more names

1,2-di(propan-2-ylidene)hydrazineacetazineAcetonazine.acetoneketazinedimethylketazinepropan-2-oneazine

AI3-276792-Propanone, 2-(1-methylethylidene)hydrazoneNSC-52680NSC-170328DTXSID10608454-01-00-03207 (Beilstein Handbook Reference)1,1,4,4-TETRAMETHYL-2,3-DIAZABUTA-1,3-DIENERefChem:551871

Database identifiers

CAS: 627-70-3
PubChem CID: 79085
DTXSID: DTXSID1060845
UNII: Q18Y7G3ZPB
EC Number: 211-009-6
Nikkaji: J6.870E

Properties

Computed structural properties

XLogP: 0.4
Topological polar surface area: 24.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 8
Formal charge: 0
Complexity: 98.5

Experimental & physicochemical properties

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy

Physicochemical properties

Melting point: 125 °C · −125 °C(lit.)
Boiling point: 133 °C763 · 133 °C763 mm Hg(lit.)
Density: 0.842 g/mL · 0.842 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.454(lit.)
Flash point: 88 °F · 88 °F
solubility: Chloroform, Methanol (Slightly)
pka: 9.16 · 9.16±0.50(Predicted)
form: Oil
color: Colourless
InChI: 1S/C6H12N2/c1-5(2)7-8-6(3)4/h1-4H3
InChIKey: PFLUPZGCTVGDLV-UHFFFAOYSA-N
SMILES: C\C(C)=N/N=C(/C)C
FDA UNII: 18 Y7G3ZPB · Q18Y7G3ZPB

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P203, P210, P233, P240, P241, P242, P243, P260, P261, P262, P264, P264+P265, P270, P271, P272, P280, P284, P301+P316, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P318, P319, P320, P321, P330, P332+P317, P333+P317, P337+P317, P361+P364, P362+P364, P363, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 63 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.