1H-Benzotriazole-1-carboxaldehyde

HCID 576740

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Basic information

CAS: 72773-04-7
Standard SMILES: O=Cn1nnc2ccccc21
InChIKey: DVEIDGKSJOJJJU-UHFFFAOYSA-N
Molecular formula: C7H5N3O
Average molar mass: 147.13 g/mol
Monoisotopic mass: 147.04326178

Names & identifiers

Preferred name: 1H-Benzotriazole-1-carboxaldehyde
IUPAC: benzotriazole-1-carbaldehyde
English name: 1H-Benzotriazole-1-carboxaldehyde
Molecular formula: C7H5N3O
Molecular weight: 147.13

Names & synonyms

72773-04-71H-Benzotriazole-1-carboxaldehydeDTXSID60341906RefChem:79736DTXCID80292986624-155-4DVEIDGKSJOJJJU-UHFFFAOYSA-N1H-benzo[d][1,2,3]triazole-1-carbaldehydebenzotriazole-1-carbaldehydeN-formylbenzotriazole1H-1,2,3-Benzotriazole-1-carbaldehydeMFCD00239420

Show more names

1H-Benzotriazole-1-carboxaldehyde>REF DUPL: 1H-benzotriazole-1-carbaldehyde1H-Benzotriazole-1-carboxaldehyde (7CI, 9CI)

1H-benzotriazole-1-carbaldehyde1-Formyl-1H-benzotriazoleBenzotriazole-1-carboaldehydebenzotriazole-1-carboxaldehydeSCHEMBL2219801H-Benzotriazole-1-carboxyaldehyde1H-1,2,3-Benzotriazole-1-carbaldehyde #CS-0001487

Database identifiers

CAS: 72773-04-7
PubChem CID: 576740
DTXSID: DTXSID60341906
EC Number: 624-155-4
Nikkaji: J660.521D

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 47.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 162

Physicochemical properties

Melting point: 90 · 90-95 °C(lit.)
Boiling point: 314.8 · 314.8±25.0 °C(Predicted)
Density: 1.39 · 1.39±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
form: powder to crystal
pka: -0.45 · -0.45±0.30(Predicted)
color: White to Almost white
InChI: InChI=1S/C7H5N3O/c11-5-10-7-4-2-1-3-6(7)8-9-10/h1-5H
InChIKey: DVEIDGKSJOJJJU-UHFFFAOYSA-N
SMILES: N1(C=O)C2=CC=CC=C2N=N1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
HS Code: 2933998090 · 2933998090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

wgk: 3
hs_code: 2933998090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313