Basic information
- CAS
4857-04-9- Standard SMILES
ClCc1nc2ccccc2[nH]1- InChIKey
SPMLMLQATWNZEE-UHFFFAOYSA-N- Molecular formula
- C8H7ClN2
- Average molar mass
- 166.61 g/mol
- Monoisotopic mass
- 166.0297759
Names & identifiers
- Preferred name
- 2-Chloromethylbenzimidazole
- IUPAC
- 2-(chloromethyl)-1H-benzimidazole
- English name
- 2-Chloromethylbenzimidazole
- Molecular formula
- C8H7ClN2
- Molecular weight
- 166.61
Names & synonyms
2-(Chloromethyl)benzimidazole2-Chloromethylbenzimidazole1H-Benzimidazole, 2-(chloromethyl)-EINECS 225-452-8NSC 15436NSC 103708RefChem:470483225-452-84857-04-92-(chloromethyl)-1H-benzo[d]imidazole2-(Chloromethyl)-1H-benzimidazole2-(Chloromethyl)-1H-1,3-Benzodiazole
Show more names
1-(4-chlorobenzyl)-2-(chloroMethyl)-1H-benzo[d]iMidazoleTIMTEC-BB SAKOS BBS-00003999TIMTEC-BB SBB001845ASINEX-REAG BAS 05306272CHLOROMETHYLBENZIMIDAZOLE2-Chloromethylbenzimidazole,95%
MFCD000056022-chloromethyl benzimidazole2-(chloromethyl)-1h-1,3-benzimidazoleDimezole-72-chloromethyl-1H-benzimidazole2-Chloromethyl-1H-benzoimidazoleCHEMBL169192Benzimidazole, 2-(chloromethyl)-
Database identifiers
- CAS
4857-04-9- PubChem CID
- 78571
- DTXSID
DTXSID90197554- ChEMBL
CHEMBL169192- EC Number
- 225-452-8
- Nikkaji
- J26.637J
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 28.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 140
Physicochemical properties
- Melting point
- 146 · 146-148 °C (dec.)(lit.)
- Boiling point
- 274.83 °C · 274.83°C (rough estimate)
- Density
- 1.2387 · 1.2387 (rough estimate)
- refractive index
- 1.55 · 1.5500 (estimate)
- storage temp.
- -20 °C · Storage temp. -20°C
- pka
- 11.18 · 11.18±0.10(Predicted)
- form
- Powder
- color
- Beige to dark yellow
- Water Solubility
- Insoluble in water.
- InChI
- InChI=1S/C8H7ClN2/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4H,5H2,(H,10,11)
- InChIKey
- SPMLMLQATWNZEE-UHFFFAOYSA-N
- SMILES
- C1(CCl)NC2=CC=CC=C2N=1
- CAS DataBase Reference
- 4857 · 4857-04-9(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P270-P301+P312-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xn,Xi
- Risk Statements
- 22 · 22-36/37/38
- Safety Statements
- 26 · 26-37/39-36
- WGK Germany
- 3 · 3
- HazardClass
- IRRITANT
- HS Code
- 29339900 · 29339900
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (89.1%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information1H-Benzimidazole, 2-(chloromethyl)-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (89.1%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29339900
- risk_code
- 22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- safety_code
- 26-37/39-36
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H302-H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P270-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses2-(Chloromethyl)benzimidazole is used as intermediate in pharmaceutical , in organic synthesis .
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海策嵘生物科技有限公司[email protected]
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上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
Wuhan Chemwonders Technology Inc.027-85778276 · [email protected]
苏州启航生物科技有限公司18151111370 · [email protected]
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
上海遐瑞医药科技有限公司+86-021-61551413 · [email protected]
T&W GROUP021-61551611 13296011611 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
北京华威锐科化工有限公司0757-86329057 18934348241 · [email protected]
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阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
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梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
上海钰康生物科技有限公司+86-18930848214 +86-021-56762820 · [email protected]
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上海攀鸿化工科技有限公司021-56491756 13512199871 · [email protected]
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上海耐士化工科技有限公司400-188-0725 +86 21 34310725 13611771617
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赛默飞世尔科技（中国）有限公司800-810-5118 · [email protected]
北京伊诺凯科技有限公司400-810-7969 010-59572699 · [email protected]
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上海将来实业股份有限公司400-0066400 13621662912 · [email protected]
HBCChem, Inc.+1-510-219-6317 · [email protected]
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
北京奥秘佳得医药科技有限公司+86-13522808617 · [email protected]
Labnetwork lnc.+86-27-50766799 +86-18062016861 · [email protected]
成都零六生物科技有限公司400-1166-196 13458535857 · [email protected]
天津安浩生物科技有限公司[email protected]
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上海纳谦化学科技有限公司13598610367 13598610367 · [email protected]
陕西缔都医药化工有限公司029-81024372 17792795018 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
AN PharmaTech Co Ltd86(21)68097365 · [email protected]
上海波以尔化工有限公司021-50182298 021-50180596 · [email protected]
九鼎化学（上海）科技有限公司4009209199 · [email protected]
成都精致化诚生物科技有限公司028-028-37664989 15900794981 · [email protected]
上海谱振生物科技有限公司4001650900 13817534909 · [email protected]
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上海珈得尔化学技术有限公司021-4007787-550 400-7787-550 · [email protected]
南京世洲生物科技有限公司025-85563444 18351873721 · [email protected]
Related reactions
114 records
Compound notes
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