Guidechem | China Chemical Manufacturers,suppliers,B2B Marketplace
Encyclop..
  • Products
  • Encyclopedia
  • Buy offers
  • Suppliers
Home> Encyclopedia >Pharmaceutical Intermediates>Organic Intermediate>Other Chemicals
6-Chloro-1-hydroxibenzotriazol structure
6-Chloro-1-hydroxibenzotriazol structure

6-Chloro-1-hydroxibenzotriazol

Iupac Name:6-chloro-1-hydroxybenzotriazole
CAS No.: 26198-19-6
Molecular Weight:169.56800
Modify Date.: 2022-11-07 10:18
Introduction: Condensation accelerator, racemization inhibitor.?Compared with HOBt, the active intermediate formed is more active and easier to leave.?The physical and chemical properties are more stable and safe than HOBt. View more+
1. Names and Identifiers
1.1 Name
6-Chloro-1-hydroxibenzotriazol
1.2 Synonyms

1H-1,2,3-Benzotriazole, 6-chloro-1-hydroxy- 1-hydroxy-6-chloro-1,2,3-benzotriazole 1-hydroxy-6-chloro-1H-benzotriazole 1-hydroxy-6-chlorobenzotriazole 1-hydroxy-6-chlorobenzotriazoledihydrate 6-Chloro-1H-benzo[d][1,2,3]triazol-1-ol 6-Chloro-1H-benzotriazol-1-ol 6-CHLORO-1-HYDROXY-1H-BENZOTRIAZOLE 6-Chloro-1-hydroxybenzotriazol 6-Chloro-1-hydroxybenzotriazole dihydrate 6-CHLOROBENZOTRIAZOLE-1-OL 6-CHLORO-N-HYDROXYBENZOTRIAZOL 6-CL-HOBT Cabozantinib Impurity 3 Chloro-1-hydroxibenzotria CL-HOBT MFCD00822645

View all
1.3 CAS No.
26198-19-6
1.4 CID
232711
1.5 EINECS(EC#)
625-679-6
1.6 Molecular Formula
C6H4ClN3O (isomer)
1.7 Inchi
InChI=1S/C6H4ClN3O/c7-4-1-2-5-6(3-4)10(11)9-8-5/h1-3,11H
1.8 InChIkey
TZCYLJGNWDVJRA-UHFFFAOYSA-N
1.9 Canonical Smiles
C1=CC2=C(C=C1Cl)N(N=N2)O
1.10 Isomers Smiles
C1=CC2=C(C=C1Cl)N(N=N2)O
2. Properties
2.1 Density
1.71g/cm3
2.1 Melting point
197 °C
2.1 Boiling point
379.5ºC at 760mmHg
2.1 Refractive index
1.758
2.1 Flash Point
198°C
2.1 Precise Quality
169.00400
2.1 PSA
50.94000
2.1 logP
1.32200
2.1 Appearance
White to Off-white Crystalline Powder
2.2 Storage
Store at R.T.
2.3 Chemical Properties
White powder 6-Chloro-1-hydroxibenzotriazolSupplier
2.4 pKa
6.69±0.58(Predicted)
2.5 StorageTemp
Store at R.T.
3. Safety and Handling
3.1 Hazard Codes
Xn
3.1 Risk Statements
R22
3.1 Safety Statements
S15
3.1 RIDADR
UN 1325 4.1/PG 2
3.1 Specification

CL-HOBT , with the CAS register number 26198-19-6, has its systematic name of 6-chloro-1H-benzotriazol-1-ol. And it is also known to us as 6-chlorobenzotriazole-1-ol , 6-chloro-n-hydroxybenzotriazol , 6-chloro-1-hydroxibenzotriazol , 6-chloro-1-hydroxy-1h-benzotriazole , 1h-benzotriazole,6-chloro-1-hydroxy- , etc.

Characteristics of this kind of chemical are as below: (1)#H bond acceptors:? 4? ; (2)#H bond donors:? 1? ; (3)#Freely Rotating Bonds:? 1? ; (4)Polar Surface Area:? 39.94?? ; (5)Index of Refraction:? 1.758? ; (6)Molar Refractivity:? 40.61 cm3? ; (7)Molar Volume:? 98.8 cm3? ; (8)Polarizability:? 16.09× 10-24cm3? ; (9)Surface Tension:? 68.7 dyne/cm? ; (10)Density:? 1.71 g/cm3? ; (11)Flash Point:? 183.3 °C? ; (12)Enthalpy of Vaporization:? 65.22 kJ/mol? ; (13)Boiling Point:? 379.5 °C at 760 mmHg ; (14)Vapour Pressure:? 2.66E-06 mmHg at 25°C?.

Being a kind of harmful chemical, it may cause damage to health and if swallowed, inhalated, or in contact with skin, it will be very harmful. And it is also irritant to eyes, respiratory system and skin. Besides, it could even have risk of explosion if heated under confinement. As for these properties, you should be very cautious while using. Firstly, wear suitable protective clothing. And in case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Secondly, keep away from heat, because it may cause explosion. And last but not the least, store this chemical at R.T.

This kind of chemical belongs to the product categories of miscellaneous, peptide coupling reagents, and peptide. And you could refer to the following data information to obtain the molecular structure:
SMILES: Clc1ccc2nnn(O)c2c1
InChI: InChI=1/C6H4ClN3O/c7-4-1-2-5-6(3-4)10(11)9-8-5/h1-3,11H
InChIKey: TZCYLJGNWDVJRA-UHFFFAOYAA

View all
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Explosives, Division 1.3

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H203 Explosive; fire, blast or projection hazard

H302 Harmful if swallowed

Precautionary statement(s)
Prevention

P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking.

P230 Keep wetted with \u2026

P234 Keep only in original packaging.

P240 Ground and bond container and receiving equipment.

P250 Do not subject to grinding/shock/friction/\u2026.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

P370+P372+P380+P373 In case of fire: Explosion risk. Evacuate area. DO NOT fight fire when fire reaches explosives.

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

Storage

P401 Store in accordance with\u2026

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Precursor and Product
7. Other Information
7.0 Chemical Properties
White powder
8. Computational chemical data
  • Molecular Weight: 169.56800g/mol
  • Molecular Formula: C6H4ClN3O
  • Compound Is Canonicalized: True
  • XLogP3-AA: 1.8
  • Exact Mass: 169.0042895
  • Monoisotopic Mass: 169.0042895
  • Complexity: 157
  • Rotatable Bond Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Topological Polar Surface Area: 50.9
  • Heavy Atom Count: 11
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADcYBjIAAEAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHAIMCAAACAqBFiAwwLAQAACiASRiQACCBAQgFwA4mCAwdpgIYKKBk5GAIABggAAIyAcQAAAAAABAAAIAACAAAIAABAAAQAAAAAAAAA==
9. Recommended Suppliers
Global123SuppliersView all >>
  • Products:Manufacture & Supply Biopharm Chemical, Specialty Chemical, PetroChemical.
  • Tel:86-592-8883942
  • Email:sale@amitychem.com
Factory Supply Cl-Hobt
  • Purity:99%Packing: 200kg/bag FOB
  • Price: 0.1 USD/kilogram
  • Time: 2023/06/28
Inquire
  • Products:Chemical products
  • Tel:86-571-88938639
  • Email:sales-gc@dycnchem.com
6-Chloro-1-hydroxybenzotriazol
  • Purity:99%Packing: 200kg/bag FOB
  • Price: 1 USD/kilogram
  • Time: 2023/09/27
Inquire
  • Products:We mainly export sles, labsa, glycerin, propylene glycol, castic soda, all kinds of plastic particles, fertilizer and other chemical products
  • Tel:00-86-15030815998
  • Email:lucky@anrunchem.com
Cl-HOBT 6-Chloro-1-hydroxibenzotriazol
  • Purity:99%Packing: 200kg/bag FOB
  • Price: 100 USD/gram
  • Time: 2023/10/03
Inquire
  • Products:We ZERchem, facing global High-tech pharmaceutical raw materials, high value-added new type intermediates fine chemicals custom synthesis, scale-up production and rare chemicals trade.
  • Tel:+86-571-82512721
  • Email:sales@zeerrui.com
6-Chloro-1-hydroxibenzotriazol
  • Purity:99%Packing: 200kg/bag FOB
  • Price:  
  • Time: 2023/09/27
Inquire
  • Products:Sulindac?Acid?;Roxadustat;Upadacitinib;Relugolix;Moxifloxacin;Ticagrelor;Valsartan;Ivabradine;Fingolimod;Fluvoxamine ;HPMC;PVP;Emagliflozine;D-Cycloserine;D-Proline;L-Proline;L-tert-Leucine
  • Tel:86-571-87758773
  • Email:balas@utanpharma.com
Cl-HOBt
  • Purity:99%Packing: 200kg/bag FOB
  • Price:  
  • Time: 2023/09/26
Inquire
10. Realated Product Infomation