CAS 13175-00-3 2-methyl-2H-1,2,3,4-tetrazole-5-carboxylic acid (HCID 323194)

Substructure search Find similar structures

Basic information

CAS: 13175-00-3
Standard SMILES: Cn1nnc(C(=O)O)n1
InChIKey: VQHZPBXUOJDGTE-UHFFFAOYSA-N
Molecular formula: C3H4N4O2
Average molar mass: 128.09 g/mol
Monoisotopic mass: 128.03342538

Names & identifiers

Preferred name: 2-methyl-2H-1,2,3,4-tetrazole-5-carboxylic acid
IUPAC: 2-methyltetrazole-5-carboxylic acid
English name: 2-Methyl-2H-tetrazole-5-carboxylic acid
Molecular formula: C3H4N4O2
Molecular weight: 128.09

Names & synonyms

2-methyl-2H-1,2,3,4-tetrazole-5-carboxylic acidRefChem:475244836-243-12-methyltetrazole-5-carboxylic acid13175-00-32-methyl-2H-tetrazole-5-carboxylic acidMFCD192283022H-Tetrazole-5-carboxylic acid, 2-methyl-SCHEMBL3642265DTXSID00314336VQHZPBXUOJDGTE-UHFFFAOYSA-NNSC282055

Show more names

2-methyl-1H-1,2,3,4-tetrazole-5-carboxylic acid

AKOS006380142DZ-6002NSC-282055FM153350DS-004270EN300-216978H42168Z1205494128

Database identifiers

CAS: 13175-00-3
PubChem CID: 323194
DTXSID: DTXSID00314336
EC Number: 836-243-1

Properties

Computed structural properties

XLogP: 0
Topological polar surface area: 80.9 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 127

Physicochemical properties

Melting point: 204 · 204-205 °C
Boiling point: 373.2 · 373.2±25.0 °C(Predicted)
Density: 1.81 · 1.81±0.1 g/cm3(Predicted)
pka: 2.76 · 2.76±0.10(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H319-H315-H335
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；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]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H319-H315-H335
Precautionary statements: P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P