5-Chlorobenzotriazole
Basic information
- CAS
94-97-3- Standard SMILES
Clc1ccc2n[nH]nc2c1- InChIKey
PZBQVZFITSVHAW-UHFFFAOYSA-N- Molecular formula
- C6H4ClN3
- Average molar mass
- 153.57 g/mol
- Monoisotopic mass
- 153.0093748
Names & identifiers
- Preferred name
- 5-Chlorobenzotriazole
- IUPAC
- 5-chloro-2H-benzotriazole
- English name
- 5-Chlorobenzotriazole
- Molecular formula
- C6H4ClN3
- Molecular weight
- 153.57
Names & synonyms
5-Chlorobenzotriazole94-97-35-Chloro-1H-benzotriazole1H-Benzotriazole, 5-chloro-6-Chlorobenzotriazole1H-Benzotriazole, 6-chloro-DTXSID00474508C7O46G78KEINECS 202-378-4NSC 16507NSC-16507NSC-58361
Show more names
5-CHLOROBENZTRIAZOLELABOTEST-BB LT004407665-chloro-1h-benzotriazol5-CHLOROBENZOTRIAZOLE 99%5-Chlorobenzotriazole,98%5-Chlorobenzotriazole,99%6-Chloro-1H-benzotriazole
AI3-52175DTXCID8027450BENZOTRIAZOLE, 5-CHLORO-RefChem:534950202-378-45-Chloro-2H-benzo[d][1,2,3]triazole1185742-20-45-Chloro-1H-benzo[d][1,2,3]triazole
Database identifiers
- CAS
94-97-3- PubChem CID
- 66760
- DTXSID
DTXSID0047450- ChEMBL
CHEMBL3187395- UNII
- 8C7O46G78K
- EC Number
- 202-378-4
- Nikkaji
- J38.323F
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
Experimental & physicochemical properties
LogP2.17
Collision Cross Section
128.5 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID0047450]
122.49 Ų [M-H]-
Physicochemical properties
- Melting point
- 157 · 157-159 °C (lit.)
- Boiling point
- 252.42 °C · 252.42°C (rough estimate)
- Density
- 1.3647 · 1.3647 (rough estimate)
- refractive index
- 1.72 · 1.7200 (estimate)
- storage temp.
- 2 · 2-8°C, protect from light
- solubility
- DMSO (Slightly), Methanol (Slightly)
- pka
- 7.46 · 7.46±0.40(Predicted)
- form
- powder to crystal
- color
- White to Orange to Green
- Water Solubility
- SOLUBLE IN HOT WATER
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
This chemical does not meet GHS hazard criteria for 3.9% (7 of 180) of reports.
Warning
H302 (95.6%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 180 reports by companies from 3 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory InformationChemical: 1H-Benzotriazole, 6-chloro-
Hazard Classes and CategoriesAcute Tox. 4 (95.6%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29339900
- risk_code
- 22-37
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- safety_code
- 24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1H-Benzotriazole, 6-chloro-: ACTIVE
Applications
Uses5-Chlorobenzotriazole is a good inhibitor; it decreases anodic and cathodic reaction rates, and the highest inhibition efficiency was 91.2%. The inhibitory effect of 5-chlorobenzotriazole is explained by the formation of the layer on the copper surface.
Preparation methods
Preparation4-Chloro-2-nitroaniline is used as raw material to produce 4-chloro-1,2-phenylenediamine by reduction of iron powder in acidic medium, and the latter is diazotized and cyclized to obtain 5-chlorobenzotriazole. The yield is 78%.
Upstream & downstream products
Upstream raw materials
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Compound notes
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