CAS 16681-77-9 1H-Tetrazole, 1-methyl- (HCID 140123)

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Basic information

CAS: 16681-77-9
Standard SMILES: Cn1cnnn1
InChIKey: OMAFFHIGWTVZOH-UHFFFAOYSA-N
Molecular formula: C2H4N4
Average molar mass: 84.08 g/mol
Monoisotopic mass: 84.04359615

Names & identifiers

Preferred name: 1H-Tetrazole, 1-methyl-
IUPAC: 1-methyltetrazole
English name: 1-Methyl-1H-tetrazole
Molecular formula: C2H4N4
Molecular weight: 84.08

Names & synonyms

16681-77-91-Methyl-1H-tetrazole1H-Tetrazole, 1-methyl-1-methyl-1H-1,2,3,4-tetrazoleDTXSID60168195RefChem:439295DTXCID9090686804-879-9InChI=1/C2H4N4/c1-6-2-3-4-5-6/h2H,1H1-MethyltetrazoleN-MethyltetrazoleMFCD00129972

Show more names

Tetroxoprim Impurity 81H-tetrazole,1-methyl-1-Methyl-1H-tetrazole>1-Methyl-1H-tetrazole(MTZ)

1-methyl-1,2,3,4-tetraazole1-methyl-1,2,3,4-tetrazoleN-methyl-1H-tetrazole1-Methyl-1H-tetraazole1-Methyl-1H-tetraazole #SCHEMBL68927SCHEMBL74781SCHEMBL308845

Database identifiers

CAS: 16681-77-9
PubChem CID: 140123
DTXSID: DTXSID60168195
EC Number: 804-879-9
Nikkaji: J102.090K

Properties

Computed structural properties

XLogP: -0.4
Topological polar surface area: 43.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 6
Formal charge: 0
Complexity: 44

Physicochemical properties

Melting point: 37 to · 37.0 to 41.0 °C
Boiling point: 81 °C/0.1mmHg · 81°C/0.1mmHg(lit.)
Density: 1.4 · 1.40±0.1 g/cm3(Predicted)
solubility: soluble in Methanol
form: powder to crystal
pka: 1.09 · 1.09±0.10(Predicted)
color: White to Light yellow to Light orange
CAS DataBase Reference: 16681 · 16681-77-9(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07,GHS02
Signal word: Warning
Hazard statements: 315 · H315-H228-H319
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P210-P240-P241-P280-P370+P378-P264-P280-P302+P352-P321-P332+P313-P362
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 22 · 22-24/25

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

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 (75%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.