Basic information
- CAS
116965-16-3- Standard SMILES
O=C(O)c1ccc(C(F)(F)F)c([N+](=O)[O-])c1- InChIKey
NIWGMOJIGTUDFT-UHFFFAOYSA-N- Molecular formula
- C8H4F3NO4
- Average molar mass
- 235.12 g/mol
- Monoisotopic mass
- 235.00924227
Names & identifiers
- Preferred name
- 3-Nitro-4-(trifluoromethyl)benzoic acid
- IUPAC
- 3-nitro-4-(trifluoromethyl)benzoic acid
- English name
- 3-NITRO-4-(TRIFLUOROMETHYL)BENZOIC ACID
- Molecular formula
- C8H4F3NO4
- Molecular weight
- 235.12
Names & synonyms
3-nitro-4-(trifluoromethyl)benzoic Acid116965-16-3DTXSID70381232RefChem:281300DTXCID00332257630-239-1MFCD002743593-Nitro-4-trifluoromethylbenzoic acidBenzoic acid, 3-nitro-4-(trifluoromethyl)-CK1070CS-W023079AS-18837
Show more names
3NTF-BOA3-NITRO-4-(TRIFLUOROMETHYL)BENZOIC5-Carboxy-2-(trifluoromethyl)nitrobenzene, 4-Carboxy-2-nitrobenzotrifluoride
SY024755Z17127372414-(Trifluoromethyl)-3-nitrobenzoic acid4-Carboxy-2-nitrobenzotrifluorid3-Nitro-4-(trifluoromethyl)benzoic Acid; 4-(Trifluoromethyl)-3-nitrobenzoic Acid3-Nitro-4-trifluoromethyl benzoic acidA20442DTXSID703812
Database identifiers
- CAS
116965-16-3- PubChem CID
- 2779015
- DTXSID
DTXSID70381232- EC Number
- 630-239-1
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 83.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 1
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 299
Physicochemical properties
- Melting point
- 169 °C · 169°C
- Boiling point
- 330 · 330.0±42.0 °C(Predicted)
- Density
- 1.596 · 1.596
- storage temp.
- 2 · 2-8°C
- solubility
- Acetone (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 3.03 · 3.03±0.10(Predicted)
- color
- Yellow
- InChI
- InChI=1S/C8H4F3NO4/c9-8(10,11)5-2-1-4(7(13)14)3-6(5)12(15)16/h1-3H,(H,13,14)
- InChIKey
- NIWGMOJIGTUDFT-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC=C(C(F)(F)F)C([N+]([O-])=O)=C1
- CAS DataBase Reference
- 116965 · 116965-16-3(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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 CategoriesSkin Irrit. 2 (100%)
Safety data
- hs_code
- 2916399090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36/37/39
- hazard_class
- IRRITANT, IRRITANT-HARMFUL
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
Uses3-Nitro-4-trifluoromethylbenzoic Acid is useful intermediate for the preparation of trifluoromethylated (benzoxazolyl)actinocins.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers85 total
上海康恩博医药科技有限公司17510465506 · [email protected]
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
南通润丰石油化工有限公司66017690 19952660367 · [email protected]
Changzhou Anxuan Chemical Co., Ltd
Related reactions
5 records
Compound notes
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