Basic information
- CAS
175203-84-6- Standard SMILES
O=C(O)c1cc2cc(OC(F)(F)F)ccc2[nH]1- InChIKey
DJJJSHFPEISHFN-UHFFFAOYSA-N- Molecular formula
- C10H6F3NO3
- Average molar mass
- 245.15 g/mol
- Monoisotopic mass
- 245.02997771
Names & identifiers
- Preferred name
- 5-(Trifluoromethoxy)-1H-indole-2-carboxylic acid
- IUPAC
- 5-(trifluoromethoxy)-1H-indole-2-carboxylic acid
- English name
- 5-(Trifluoromethoxy)indole-2-carboxylic acid
- Molecular formula
- C10H6F3NO3
- Molecular weight
- 245.15
Names & synonyms
5-(trifluoromethoxy)-1H-indole-2-carboxylic acid175203-84-6DTXSID40380454RefChem:300715DTXCID80331480671-965-95-(Trifluoromethoxy)indole-2-carboxylic acidMFCD002769971H-Indole-2-carboxylic acid, 5-(trifluoromethoxy)-2-Carboxy-5-(trifluoromethoxy)-1H-indoleMaybridge1_004876HMS555F14
Show more names
5-(Trifluoromethoxy)indole-2-caroxylic acid5-(Trifluoromethoxy)-1H-indole-2-carboxylicacid97%5-(Trifluoromethoxy)-1H-indole-2-carboxylic acid 97%
5-trifluoromethoxy-1H-indole-2-carboxylic acidSCHEMBL2931171BUTTPARK 30\04-70ALBB-034276SBB099961XH1198AKOS015852964CCG-246342
Database identifiers
- CAS
175203-84-6- PubChem CID
- 2777290
- DTXSID
DTXSID40380454- EC Number
- 671-965-9
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 62.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 308
Physicochemical properties
- Melting point
- 204 °C · 204 °C
- Boiling point
- 387.1 · 387.1±37.0 °C(Predicted)
- Density
- 1.583 · 1.583±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- form
- solid
- pka
- 4.25 · 4.25±0.30(Predicted)
- Appearance
- Light brown to brown Solid
- CAS DataBase Reference
- 175203 · 175203-84-6(CAS DataBase Reference)
- UNSPSC Code
- 12352106 · 12352106
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301
- Precautionary statements
- 264 · P264-P270-P301+P310+P330-P405-P501
- Hazard Codes
- Xi,T
- Risk Statements
- 20 · 20/21/22-36/37/38-25
- Safety Statements
- 22 · 22-36/37/39-45
Safety & regulation
GHS classification
GHS Classification
Danger
H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (50%)
Safety data
- hs_code
- 2933998090
- risk_code
- 20/21/22-36/37/38-25
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- Xi,T
- hazard_note
- Irritant
- safety_code
- 22-36/37/39-45
- Hazard statements
- H301
- Precautionary statements
- P264-P270-P301+P310+P330-P405-P501
Chemistry & industry
Suppliers36 total
宁波振岳医药科技有限公司19817745290 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
郑州汇聚化工有限公司0371-53399770 18037166334 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
Compound Net Biotechnology Inc.15266686121 · [email protected]
常州稀亚生物科技有限公司13775267187
常州科化生物科技有限公司0519-68985668 13685222090 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
陕西宇鼎卓医药科技有限公司18992018580 18165105898 · [email protected]
Zhejiang J&C Biological Technology Co.,Limited+1-2135480471 · [email protected]
赛默飞世尔科技（中国）有限公司800-810-5118 · [email protected]
台州南峰药物研究所[email protected] 18616377689 · [email protected]
Clearsynth Labs Limited
Related reactions
2 records
Compound notes
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