Basic information
- CAS
85559-46-2- Standard SMILES
O=C(O)c1ccc(C2(C(F)(F)F)N=N2)cc1- InChIKey
CZPAJVBVULSLGG-UHFFFAOYSA-N- Molecular formula
- C9H5F3N2O2
- Average molar mass
- 230.14 g/mol
- Monoisotopic mass
- 230.03031206
Names & identifiers
- Preferred name
- 4-(3-Trifluoromethyldiazirino)benzoic acid
- IUPAC
- 4-[3-(trifluoromethyl)diazirin-3-yl]benzoic acid
- English name
- 4-(1-Azi-2,2,2-trifluoroethyl)benzoic acid
- Molecular formula
- C9H5F3N2O2
- Molecular weight
- 230.14
Names & synonyms
85559-46-24-[3-(TRIFLUOROMETHYL)-3H-DIAZIRIN-3-YL]BENZOIC ACID4-(3-(trifluoromethyl)-3h-diazirin-3-yl)benzoic acid4-AtfebTDBA4-(3-Trifluoromethyldiazirino)benzoic acidES9VAY6FMP4-(1-Azi-2,2,2-trifluoroethyl)benzoateBenzoic acid, 4-(3-(trifluoromethyl)-3H-diazirin-3-yl)-DTXSID00234747Benzoic acid, 4-[3-(trifluoromethyl)-3H-diazirin-3-yl]-RefChem:97171
Show more names
131666TDBA 25 MGTDBA 100 MG-3H-diazirin-3-yl)4-CF3-diazirine-benzoic acid3-(4-Carboxyphenyl)-3-trifluoromethyldiazirine
DTXCID30157238686-492-34-(1-Azi-2,2,2-trifluoroethyl)benzoic Acid4-[3-(trifluoromethyl)diazirin-3-yl]benzoic acidMFCD00236809CF3-Diazirine-Ph-COOHSCHEMBL2380170AS-44059
Database identifiers
- CAS
85559-46-2- PubChem CID
- 128718
- DTXSID
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 62 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 326
Physicochemical properties
- Melting point
- 110 · 110-112°C
- Boiling point
- 298.6 · 298.6±50.0 °C(Predicted)
- Density
- 1.59 · 1.59±0.1 g/cm3 (20 ºC 760 Torr)
- storage temp.
- 2 °C · Store at +2°C to +8°C.
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 4.15 · 4.15±0.10(Predicted)
- color
- White to Pale Beige
- Major Application
- peptide synthesis
- InChI
- InChI=1S/C9H5F3N2O2/c10-9(11,12)8(13-14-8)6-3-1-5(2-4-6)7(15)16/h1-4H,(H,15,16)
- InChIKey
- CZPAJVBVULSLGG-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC=C(C2(C(F)(F)F)N=N2)C=C1
- FDA UNII
- 9 VAY6FMP · ES9VAY6FMP
- UNSPSC Code
- 12352005 · 12352005
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, 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 3 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. 4 (66.7%)
Safety data
- wgk
- WGK 3
- hs_code
- 2933.99.8290
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Applications
UsesA highly photolabile label fixable to biochemical agents.
Uses4-[3-(Trifluoromethyl)-3H-diazirin-3-yl]benzoic Acid is a photoreactive aromatic diazirine.
General DescriptionA highly sensitive photocross-linker.activated at 300 nm for the preparation of photoactivatable biological probes [1].
Upstream & downstream products
Downstream products
Suppliers89 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]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
济南百隆化学有限公司[email protected] · [email protected]
天津长江化学有限公司19129375004; 15321929114 · [email protected]
浙江博美生物技术有限公司0573-82623377 18967387295 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
Related reactions
1 records
Compound notes
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