Basic information
- CAS
6866-57-5- Standard SMILES
O=C(O)c1cccc2[nH]c(C(F)(F)F)nc12- InChIKey
HYGKNIWVMZCKJL-UHFFFAOYSA-N- Molecular formula
- C9H5F3N2O2
- Average molar mass
- 230.14 g/mol
- Monoisotopic mass
- 230.03031189
Names & identifiers
- Preferred name
- 2-(trifluoromethyl)-1H-1,3-benzodiazole-7-carboxylic acid
- IUPAC
- 2-(trifluoromethyl)-1H-benzimidazole-4-carboxylic acid
- English name
- 2-(trifluoromethyl)-1H-benzo[d]imidazole-7-carboxylic acid
- Molecular formula
- C9H5F3N2O2
- Molecular weight
- 230.14
Names & synonyms
2-(trifluoromethyl)-1H-1,3-benzodiazole-7-carboxylic acidRefChem:462505977-459-76866-57-52-(Trifluoromethyl)-1H-benzo[d]imidazole-7-carboxylic acid2-(trifluoromethyl)-1H-benzimidazole-4-carboxylic acid2-(Trifluoromethyl)-1H-1,3-benzodiazole-4-carboxylic acidMFCD082775532-(Trifluoromethyl)-1H-benzo[d]imidazole-4-carboxylic acidMLS000068204SCHEMBL2399383SCHEMBL8597971
Show more names
2-(Trifluoromethyl)-1H-1,3-Benzodiazole-4-Carboxylic Acid(WX612163)
CHEMBL14385851H-Benzimidazole-7-carboxylic acid, 2-(trifluoromethyl)-DTXSID80349580HYGKNIWVMZCKJL-UHFFFAOYSA-NHMS2153D07HMS3323D01MFCD06010066AKOS003232061
Database identifiers
- CAS
6866-57-5- PubChem CID
- 654080
- DTXSID
DTXSID80349580- ChEMBL
CHEMBL1438585- EC Number
- 977-459-7
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 66 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 1
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 295
Physicochemical properties
- Boiling point
- 414 · 414.0±45.0 °C(Predicted)
- Density
- 1.63 · 1.630±0.06 g/cm3(Predicted)
- pka
- -0.16 · -0.16±0.30(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
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
Warning
H302 (100%): 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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Suppliers15 total
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
Allfluoro Pharmaceutical Company Limited+86-400-0216110 +86-15958047586 · [email protected]
Labnetwork lnc.+86-27-50766799 +86-18062016861 · [email protected]
北京建强伟业科技有限公司（FUSION弗珍试剂品牌）0531-88924771 15614660963 · [email protected]
西安乐纯化工有限责任公司029-15596886083 15596886083 · [email protected]
上海渤腾医药科技有限公司(86) 21 51969655
上海平果医药科技有限公司021-20432229 · [email protected]
上海康恩博医药科技有限公司（科小研试剂）400-1388-521 17510465506 · [email protected]
西安速加医药科技有限公司029-86115547 17791676824 · [email protected]
药明览博(武汉)化学科技有限公司022-59987777 13552403979 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 15955137747 · [email protected]
上海凯为化学科技有限公司021-58461859 15821823057 · [email protected]
天津佳一生物科技有限公司13261917876 13261917876 · [email protected]
合肥钼凯医药科技有限公司18001872185; 18001872185 · [email protected]
Nanjing Moldeep Biochemical Co., Ltd.+86-25-58282389 +86-17351037455 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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