5-(Difluoromethoxy)-2-mercapto-1H-benzimidazole structure

3D Mol Similar

5-(Difluoromethoxy)-2-mercapto-1H-benzimidazole

Iupac Name：5-(difluoromethoxy)-1,3-dihydrobenzimidazole-2-thione

CAS No.: 97963-62-7

Molecular Weight：216.21

Modify Date.: 2022-11-07 06:14

Introduction: Pale Yellow Solid View more+

Request For Quotation

1. Names and Identifiers

1.1 Name: 5-(Difluoromethoxy)-2-mercapto-1H-benzimidazole
1.2 Synonyms: 2H-Benzimidazole-2-thione, 5-(difluoromethoxy)-1,3-dihydro- 2-Mercapto-5-difluoromethoxy-1H-benzimidazole 5-(DifloroMethoxy)-2-Mercapto-1H-benziMidazole 5-(Difluoromethoxy)-1,3-dihydro-2H-benzimidazole-2-thione 5-(Difluoromethoxy)-2-benzimidazolethiol 5-(Difluoromethoxy)-2-mercapto-1H- 5-(Difluoromethoxy)-2-mercapto-1H-benz 5-Difluormethoxy-2-Mercapto-1-H-Benimidazole 5-DIFLUOROMETHOXY - 2 - MERCAPTO - 1H BE 5-Difluoromethoxy-2-mercaptobenzimidazole Difluoromethoxy thio benzimidazole Pantoprazole Related Compound C (20 mg) (5-(difluoromethoxy)-1H-benzimidazole-2-thiol) Pantoprazole-3 SKA 47

1.3 CAS No.: 97963-62-7

1.4 CID: 5064774

1.5 EINECS(EC#): 619-308-7

1.6 Molecular Formula: C8H6F2N2OS (isomer)

1.7 Inchi: InChI=1S/C8H6F2N2OS/c9-7(10)13-4-1-2-5-6(3-4)12-8(14)11-5/h1-3,7H,(H2,11,12,14)

1.8 InChkey: HJMVPNAZPFZXCP-UHFFFAOYSA-N

1.9 Canonical Smiles: C1=CC2=C(C=C1OC(F)F)NC(=S)N2

1.10 Isomers Smiles: C1=CC2=C(C=C1OC(F)F)NC(=S)N2

2. Properties

2.1 Density: 1.858

2.1 Melting point: 239-243℃

2.1 Boiling point: 303.5 °C at 760 mmHg

2.1 Refractive index: 1.63

2.1 Flash Point: 137.3 °C

2.1 Precise Quality: 216.01700

2.1 PSA: 76.71000

2.1 logP: 2.45300

2.1 Appearance: White to Orange to Green powder to crystal

2.2 Storage: Store at -20°C.

2.3 Chemical Properties: Pale Yellow Solid 5-(Difluoromethoxy)-2-mercapto-1H-benzimidazoleSupplier

2.4 pKa: 9.77±0.30(Predicted)

3. Safety and Handling

3.1 Symbol: GHS07;

3.1 Hazard Codes: Xi

3.1 Signal Word: Warning

3.1 Risk Statements: R36/37/38

3.1 Safety Statements: S26;S36

3.1 Hazard Class: IRRITANT

3.1 Hazard Declaration: H315; H319; H335

3.1 Caution Statement: P261; P305 + P351 + P338

3.1 WGK Germany: 3

3.1 Safety: Hazard Codes:?Xi
Risk Statements: 36/37/38
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36-36/37
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S36:Wear suitable protective clothing.?
S36/37:Wear suitable protective clothing and gloves.
WGK Germany: 3
Hazard Note: Irritant

3.2 Specification: ? 5-(Difluoromethoxy)-2-mercapto-1H-benzimidazole , with CAS number of 97963-62-7, can be called 1H-benzimidazole-2-thiol, 5-(difluoromethoxy)- ; 2H-benzimidazole-2-thione, 5-(difluoromethoxy)-1,3-dihydro- ; 5-(Difluormethoxy)-1H-benzimidazol-2-thiol ; 5-(Difluoromethoxy)-1,3-dihydro-2H-benzimidazole-2-thione ; 5-(Difluoromethoxy)-1H-benzimidazole-2-thiol . It is a?pale yellow solid.

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

View all

5. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

Predict 1H proton NMR

6. Synthesis Route

97963-62-7Total: 5 Synthesis Route

103-90-2 850 Suppliers

97963-62-7 234 Suppliers

Literatures:
Asian Journal of Chemistry, , vol. 25, # 14 p. 7959 - 7966
Yield: null

97963-76-3 3 Suppliers

97963-62-7 234 Suppliers

Literatures:
Asian Journal of Chemistry, , vol. 25, # 14 p. 7959 - 7966
Yield: null

97963-75-2 1 Suppliers

97963-62-7 234 Suppliers

Literatures:
Asian Journal of Chemistry, , vol. 25, # 14 p. 7959 - 7966
Yield: null

View all

7. Precursor and Product

precursor:

22236-11-9

97963-75-2

103-90-2

97963-76-3

172282-50-7

75-15-0

product :

102625-64-9

138786-67-1

953787-51-4

368890-20-4

8. Computational chemical data

Molecular Weight: 216.21g/mol
Molecular Formula: C₈H₆F₂N₂OS
Compound Is Canonicalized: True
XLogP3-AA: 2.1
Exact Mass: 216.01689032
Monoisotopic Mass: 216.01689032
Complexity: 239
Rotatable Bond Count: 2
Hydrogen Bond Donor Count: 2
Hydrogen Bond Acceptor Count: 4
Topological Polar Surface Area: 65.4
Heavy Atom Count: 14
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: AAADcYBzIYBAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgBAAAAHwQQAAAACAyBkBIxxoLABACEACRCQACCCAAhIgkIiAAGfIiMZiLEsZuUMChu0BtI6CewUAMAAEAAAgAAACAAgAAEAAAAQAAAAAAAAA==

9. Recommended Suppliers

Global229SuppliersView all >>

Wuhan Fortuna Chemical Co., Ltd. Diamond member

-113YR

Products:API,fine chemical&its intermediates,biological chemistry
Tel:0086-27-59207850
Email:info@fortunachem.com

5-(Difluoromethoxy)-2-mercapto-1H-benzimidazole CAS 97963-62-7

Purity:99%Packing: 200kg/bag FOB
Price: 10 USD/kg
Time: 2023/06/02

Inquire

Hebei Ruiyao Biotechnology Co., Ltd Diamond member

-121YR

Products:Cosmetic Grade Chemical Raw Materical,Chemicals Raw Materials,API,Pharmaceutical Intermediates,Organic Chemicals
Tel:0311-88180881-19932787653
Email:sale06@ruiyaobio.com

High quality 5-Difluoromethoxy-2-Mercapto-1H-Benzimidazole supplier in China

Purity:99%Packing: 200kg/bag FOB
Price: 20 USD/kg
Time: 2023/06/02

Inquire

Hebei Zebo Biotechnology Co., LTD Diamond member

-121YR

Products:Organic intermediates, Organic solvents,Cosmetic raw materials ...
Tel:00-86-18034554576
Email:Ella@hbzebo.com

5-(Difluoromethoxy)-2-mercapto-1H-benzimidazole CAS No.97963-62-7

Purity:99%Packing: 200kg/bag FOB
Price: 10 USD/kg
Time: 2023/06/02

Inquire

Henan Bao Enluo International Trade Co. Ltd Diamond member

-122YR

Products:Pharmaceutical intermediates
Tel:173-31933971-17331933971
Email:deasea125996@gmail.com

China Factory Price High Quality 5- (Difluoromethoxy) -2-Mercapto-1h-Benzimidazole CAS 97963-62-7

Purity:99%Packing: 200kg/bag FOB
Price: 80 USD/kg
Time: 2023/06/02

Inquire

Shanghai Xinlijie New Materials Co.,Ltd. Diamond member

-122YR

Products:Pharmaceutical Intermediate , Apis , Food Additives , Herbal Extracts , Fine Chemicals , ...
Tel:00-86-13023277276
Email:hanna@xljxcl.com

High Quality 5- (Difluoromethoxy) -2-Mercapto-1h-Benzimidazole CAS 97963-62-7

Purity:99%Packing: 200kg/bag FOB
Price: 80 USD/kg
Time: 2023/05/09

Inquire

10. Realated Product Infomation

92806-98-9 5-HYDROXY-2-MERCAPTO-BENZIMIDAZOLE

175135-18-9 4-CHLORO-2-MERCAPTO-6-(TRIFLUOROMETHYL)BENZIMIDAZOLE

58089-27-3 2-MERCAPTO-5-SULFONYL-BENZIMIDAZOLE, POTASSIUM SALT

1804054-68-9 2-Chloro-6-(difluoromethoxy)-1H-benzimidazole

731776-67-3 2-MERCAPTO-1-PROPYL-1H-BENZIMIDAZOLE-5-SULFONAMIDE

548458-10-2 2H-Benzimidazol-2-one,1,3-dihydro-4-mercapto-(9CI)

102625-64-9 5-Difluoromethoxy-2-{[(3,4-dimethoxy-2-pyridinyl)methyl]thio}-1H-benzimidazole

Recently Updated : 2735696-20-3 2735700-64-6 2735759-91-6 2736369-99-4 2736508-87-3 2737223-20-8 2737825-98-6 2738378-98-6 2738601-73-3 2738654-36-7