1-Methyl-1,4-dihydro-5H-tetrazol-5-one - CAS 61795-72-0

Catalog:	BB054269
Product Name:	1-Methyl-1,4-dihydro-5H-tetrazol-5-one
CAS:	61795-72-0
Synonyms:	1-Methyl-5-hydroxytetrazole; 1-Methyl-1H-tetrazol-5(4H)-one; 1-Methyl-1H-1,2,3,4-tetrazol-5-ol; 1-Methyl-1,2-dihydro-5H-tetrazol-5-one; 5H-Tetrazol-5-one, 1,2-dihydro-1-methyl-

Technical Data

Safety and Hazards

Computed Properties

IUPAC Name:	4-methyl-1H-tetrazol-5-one
Molecular Weight:	100.08
Molecular Formula:	C2H4N4O
Canonical SMILES:	CN1C(=O)NN=N1
InChI:	InChI=1S/C2H4N4O/c1-6-2(7)3-4-5-6/h1H3,(H,3,5,7)
InChI Key:	AOKKGXXYBPBKDR-UHFFFAOYSA-N
Boiling Point:	95.4±23.0°C (Predicted)
Melting Point:	122°C
Purity:	≥95%
Density:	1.75±0.1 g/cm3 (Predicted)

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GHS Hazard Statement:	H228 (100%): Flammable solid [Danger Flammable solids]; H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P210, P240, P241, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	119
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	100.03851076
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	100.03851076
Rotatable Bond Count:	0
Topological Polar Surface Area:	57.1
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.1