5-Bromo-1H-benzotriazole
Basic information
- CAS
32046-62-1- Standard SMILES
Brc1ccc2n[nH]nc2c1- InChIKey
BQCIJWPKDPZNHD-UHFFFAOYSA-N- Molecular formula
- C6H4BrN3
- Average molar mass
- 198.02 g/mol
- Monoisotopic mass
- 196.95886
Names & identifiers
- Preferred name
- 5-Bromo-1H-benzotriazole
- IUPAC
- 5-bromo-2H-benzotriazole
- English name
- 5-BROMO-1H-BENZOTRIAZOLE
- Molecular formula
- C6H4BrN3
- Molecular weight
- 198.02
Names & synonyms
5-Bromo-1H-benzotriazole32046-62-15-bromobenzotriazoleDTXSID10423286RefChem:532868DTXCID30374125813-000-85-bromo-1H-1,2,3-benzotriazole5-bromo-2H-benzotriazole1H-Benzotriazole, 5-bromo-6-bromo-1H-1,2,3-benzotriazoleMFCD00464510
Show more names
5-Bromo-1H-benzotraizole1H-Benzotriazole, 6-broMo-
5-bromo-1H-benzo[d][1,2,3]triazole6-bromanyl-1~{H}-benzotriazole6-bromo-1H-benzo[d][1,2,3]triazole1H-1,2,3-BENZOTRIAZOLE, 5-BROMO-6-Bromo-1H-benzotriazole5-Brom-benztriazol6-bromobenzotriazoleAG-690/09406059
Database identifiers
- CAS
32046-62-1- PubChem CID
- 6400965
- DTXSID
DTXSID10423286- EC Number
- 813-000-8
- Nikkaji
- J57.992K
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 41.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 130
Physicochemical properties
- Boiling point
- 416.6 · 416.6±18.0 °C(Predicted)
- Density
- 1.894 · 1.894±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 7.45 · 7.45±0.40(Predicted)
- form
- solid
- color
- White to yellow
- InChI
- InChI=1S/C6H4BrN3/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,8,9,10)
- InChIKey
- BQCIJWPKDPZNHD-UHFFFAOYSA-N
- SMILES
- N1C2=CC(Br)=CC=C2N=N1
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332-H315-H319-H335
- Precautionary statements
- 280 · P280-P301+P310-P260
- Hazard Codes
- Xn
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302+H312+H332 (25%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, 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.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (75%)
Safety data
- wgk
- WGK 3
- hs_code
- 2933998090
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302+H312+H332-H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P280-P301+P310-P260
Chemistry & industry
Upstream & downstream products
Upstream raw materials
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Related reactions
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Compound notes
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