Basic information
- CAS
585-36-4- Standard SMILES
O=C1CCCC(C(F)(F)F)C1- InChIKey
YHADNJOEQWBXAR-UHFFFAOYSA-N- Molecular formula
- C7H9F3O
- Average molar mass
- 166.14 g/mol
- Monoisotopic mass
- 166.06054957
Names & identifiers
- Preferred name
- 3-(Trifluoromethyl)cyclohexanone
- IUPAC
- 3-(trifluoromethyl)cyclohexan-1-one
- English name
- 3-(Trifluoromethyl)cyclohexanone
- Molecular formula
- C7H9F3O
- Molecular weight
- 166.14
Names & synonyms
3-(Trifluoromethyl)cyclohexanoneRefChem:496393622-175-8585-36-43-(trifluoromethyl)cyclohexan-1-one3-trifluoromethylcyclohexanoneMFCD000346623-(trifluoromethyl) cyclohexanoneCyclohexanone, 3-(trifluoromethyl)-3-trifluoromethyl-cyclohexanoneSCHEMBL13975643-(trifluoromethyl)-cyclohexanone
Show more names
1-Oxo-3-(trifluoromethyl)cyclohexane3-(Trifluoromethyl)cyclohexan-1-one 97%3-(Trifluoromethyl)cyclohexanone, tech.3-Trifluoromethylcyclohexanone - [T24395]
DTXSID60381408SBB087975ZB1695AKOS0052591233-(Trifluoromethyl)cyclohexanone, 97%PS-6827SB13839SY192593
Database identifiers
- CAS
585-36-4- PubChem CID
- 2779355
- DTXSID
DTXSID60381408- EC Number
- 622-175-8
- Nikkaji
- J376.466D
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 162
Physicochemical properties
- Boiling point
- 61 · 61-62°C 20mm
- Density
- 1.212 g/mL · 1.212 g/mL at 25 °C
- refractive index
- 20 · n20/D1.400
- Flash point
- 78 ℃ · 78℃
- storage temp.
- 2 · Storage temp. 2-8°C
- form
- liquid
- color
- Clear, colourless
- InChI
- 1S/C7H9F3O/c8-7(9,10)5-2-1-3-6(11)4-5/h5H,1-4H2
- InChIKey
- YHADNJOEQWBXAR-UHFFFAOYSA-N
- SMILES
- FC(F)(F)C1CCCC(=O)C1
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H317-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
Safety & regulation
GHS classification
GHS Classification
Warning
H226 (14.9%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P272, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesFlam. Liq. 3 (14.9%)
Safety data
- wgk
- 3
- ridadr
- 1993
- hs_code
- 2914290090
- risk_code
- 10-20/21/22-43-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 16-23-24/25-36/37/39-36/37-26
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- target organs
- Respiratory system
- Hazard statements
- H315-H317-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers54 total
上海康恩博医药科技有限公司17510465506 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]
南京世洲生物科技有限公司025-025-85560043 17301488900 · [email protected]
Aladdin Scientific[email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
南京腾怡生物科技有限公司17714337195 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
Related reactions
3 records
Compound notes
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