Basic information
- CAS
54187-96-1- Standard SMILES
ClCn1nnc2ccccc21- InChIKey
VSEROABGEVRIRY-UHFFFAOYSA-N- Molecular formula
- C7H6ClN3
- Average molar mass
- 167.59 g/mol
- Monoisotopic mass
- 167.02502487
Names & identifiers
- Preferred name
- 1-(Chloromethyl)-1H-benzotriazole
- IUPAC
- 1-(chloromethyl)benzotriazole
- English name
- 1-(Chloromethyl)-1H-benzotriazole
- Molecular formula
- C7H6ClN3
- Molecular weight
- 167.6
Names & synonyms
1-(Chloromethyl)-1H-benzotriazole54187-96-1DTXSID00391501RefChem:427451DTXCID10342362626-505-11-(chloromethyl)benzotriazole1-(chloromethyl)-1H-benzo[d][1,2,3]triazole1-(chloromethyl)-1H-1,2,3-benzotriazoleMFCD002166491-chloromethyl-1H-benzotriazole1-Chloromethylbenzotriazole
Show more names
BUTTPARK 84\02-49Chloromethylbezotriazole1-(Chloromethyl)-1H-bezotriazole1-(Chloromethyl)-1H-benzotriazole 98%1-(Chloromethyl)-1H-benzotriazole >1-(CHLOROMETHYL)-1H-BENZOTRIAZOLE 98+%
1-(chlormethyl)-1h-benzotriazoleAKOS0062214761-(Chloromethyl)-1H-benzotriazole, 98%EN300-3038221H-Benzotriazole, 1-(chloromethyl)-FT-06907201-Chloromethyl benzotriazoleSCHEMBL189740
Database identifiers
- CAS
54187-96-1- PubChem CID
- 3328222
- DTXSID
DTXSID00391501- EC Number
- 626-505-1
- Nikkaji
- J465.655E
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 30.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 142
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Physicochemical properties
- Melting point
- 136 · 136-139 °C(lit.)
- Boiling point
- 305.9 · 305.9±25.0 °C(Predicted)
- Density
- 1.42 · 1.42±0.1 g/cm3(Predicted)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- form
- powder to crystal
- pka
- 1.13 · 1.13±0.30(Predicted)
- color
- White to Almost white
- InChI
- InChI=1S/C7H6ClN3/c8-5-11-7-4-2-1-3-6(7)9-10-11/h1-4H,5H2
- InChIKey
- VSEROABGEVRIRY-UHFFFAOYSA-N
- SMILES
- N1(CCl)C2=CC=CC=C2N=N1
- UNSPSC Code
- 12352005 · 12352005
- NACRES
- 22 · NA.22
- Symbol(GHS)
Safety & regulation
GHS classification
GHS Classification
Danger
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 42 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Corr. 1B (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- wgk
- 3
- ridadr
- UN 3261 8/PG 2
- hs_code
- 2933.99.8290
- risk_code
- 34
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- C
- safety_code
- 26-27-36/37/39-45
- hazard_class
- 8
- Storage Class
- 8A - Combustible corrosive hazardous materials
- packing_group
- II
- Hazard statements
- H290-H314
- Limited Quantities
- 1 Kg (2.2 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
- Hazard Classifications
Chemistry & industry
Applications
Uses1-(Chloromethyl)-1H-benzotriazole can be used as a reactant: In Gewald cyclocondensation reactions. To prepare N-(benzotriazol-1-ylmethyl) heterocycles by reacting with nitrogen heterocycles. To synthesize palladium complexes for applications in Heck and Suzuki-Miyaura C-C coupling reactions. In the synthesis of 2,3-disubstituted benzofurans by treating with o-hydroxyphenyl ketones.
Suppliers59 total
南京波普生物医药研发有限公司025-87138562 18951783565 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
北京福源坊科技有限公司010-57903446 15869909019 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
合肥翰刚医药科技有限公司+8618062405514 · [email protected]
上海腾准生物科技有限公司19821570922 · [email protected]
焦作沃恩生物科技有限责任公司0391-3702345 18739121806
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
上海辅欣医药科技有限公司
Related reactions
26 records
Compound notes
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