Basic information
- CAS
109613-00-5- Standard SMILES
CC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1- InChIKey
RUMMIUOXQGFCEP-UHFFFAOYSA-N- Molecular formula
- C9H7F3O4S
- Average molar mass
- 268.21 g/mol
- Monoisotopic mass
- 268.00171436
Names & identifiers
- Preferred name
- 4-Acetylphenyl Trifluoromethanesulfonate
- IUPAC
- (4-acetylphenyl) trifluoromethanesulfonate
- English name
- 4-ACETYLPHENYL TRIFLATE
- Molecular formula
- C9H7F3O4S
- Molecular weight
- 268.21
Names & synonyms
4-Acetylphenyl trifluoromethanesulfonateRefChem:517347626-611-8109613-00-54-Acetylphenyl triflate(4-acetylphenyl) trifluoromethanesulfonateMFCD001917064-AcetylphenyltrifluoromethanesulfonateSCHEMBL1713127Trifluoromethanesulfonic acid 4-acetyphenyl esterTrifluoromethanesulfonic Acid 4-Acetylphenyl Ester4-Acetylphenyltrifluoromethanesulphonate
Show more names
4-Acetylphenol trifluoromethanesulfonate4-Acetylphenlyl Trifluoromethanesulfonate4'-(Trifluoromethylsulfonyloxy)acetophenoneMethanesulfonic acid, 1,1,1-trifluoro-, 4-acetylphenyl ester4-Acetylphenyl Triflate Trifluoromethanesulfonic Acid 4-Acetylphenyl Ester
T1709FT-0642681(4-acetylphenyl) trifluoromethaDTXSID20377685AKOS0159109194-acetylphenyl (trifluoromethyl)sulfonateSY050538DB-040875
Database identifiers
- CAS
109613-00-5
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 68.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 374
Physicochemical properties
- Boiling point
- 75 · 75-76 °C0.35 mm Hg(lit.)
- Density
- 1.418 g/mL · 1.418 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.47(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Inert atmosphere,Room Temperature
- form
- clear liquid
- color
- Colorless to Light yellow
- CAS DataBase Reference
- 109613 · 109613-00-5(CAS DataBase Reference)
- Symbol(GHS)
- 6 · GHS06,GHS08,GHS07
- Signal word
- Danger
- Hazard statements
- 301 · H301-H311-H315-H319-H331-H335-H351
- Precautionary statements
- 261 · P261-P280-P301+P310-P305+P351+P338-P311-P264-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
- Hazard Codes
- T
- Risk Statements
- 23 · 23/24/25-36/37/38-40
Safety & regulation
GHS classification
GHS Classification
Danger
H301 (97.6%): Toxic if swallowed [Danger Acute toxicity, oral]
P203, P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P318, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (97.6%)
Safety data
- wgk
- 3
- ridadr
- UN 2810 6.1/PG 3
- hs_code
- 29147000
- risk_code
- 23/24/25-36/37/38-40
- Signal word
- Danger
- Symbol(GHS)
- GHS06,GHS08,GHS07
- hazard_code
- T
- safety_code
- 26-27-36/37/39-45
- Hazard statements
- H301-H311-H315-H319-H331-H335-H351
- Precautionary statements
- P261-P280-P301+P310-P305+P351+P338-P311-P264-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers58 total
上海康恩博医药科技有限公司17510465506 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
Allfluoro Pharmaceutical Company Limited+86-400-0216110 +86-15958047586 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
Related reactions
2 records
Compound notes
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