Basic information
- CAS
456-71-3- Standard SMILES
NC(=O)c1ccc(OC(F)(F)F)cc1- InChIKey
IDIXWLCRJFBQJA-UHFFFAOYSA-N- Molecular formula
- C8H6F3NO2
- Average molar mass
- 205.13 g/mol
- Monoisotopic mass
- 205.03506292
Names & identifiers
- Preferred name
- Benzamide, 4-(trifluoromethoxy)-
- IUPAC
- 4-(trifluoromethoxy)benzamide
- English name
- 4-(TRIFLUOROMETHOXY)BENZAMIDE
- Molecular formula
- C8H6F3NO2
- Molecular weight
- 205.13
Names & synonyms
4-(Trifluoromethoxy)benzamide456-71-3Benzamide, 4-(trifluoromethoxy)-p-Anisamide, alpha,alpha,alpha-trifluoro-DTXSID3073187RefChem:561458DTXCID7040441MFCD00041384p-Trifluoromethoxybenzamide4-Trifluoromethoxy-benzamidep-(Trifluoromethoxy)benzamide4-(Trifluoro
Show more names
4-trifluoromethoxybenzamideSCHEMBL324161SCHEMBL5459665SCHEMBL124813164-(Trifluoromethoxy)benzamide #4-(Trifluoromethoxy)benzamide97%4-(Trifluoromethoxy)benzamide 97%SBB093437
Database identifiers
- CAS
456-71-3- PubChem CID
- 68013
- DTXSID
DTXSID3073187- EC Number
- 670-335-0
- Nikkaji
- J265.913A
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 52.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 209
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Physicochemical properties
- Melting point
- 155 · 155-156°C
- Boiling point
- 247.2 · 247.2±35.0 °C(Predicted)
- Density
- 1.381 · 1.381±0.06 g/cm3(Predicted)
- storage temp.
- Store at room temperature
- pka
- 15.56 · 15.56±0.50(Predicted)
- Appearance
- White to off-white Solid
- BRN
- 2837677 · 2837677
- CAS DataBase Reference
- 456 · 456-71-3(CAS DataBase Reference)
- EPA Substance Registry System
- 4 · Benzamide, 4-(trifluoromethoxy)- (456-71-3)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
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)
Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- hs_code
- 2924297099
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36/37/39
- hazard_class
- IRRITANT
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
Uses4-(Trifluoromethoxy)benzamide (CAS# 456-71-3) can be prepared to be used as an allosteric modulator of α7 nicotinic acetylcholine receptor. It can also be used for various antibacterial properties.
Upstream & downstream products
Downstream products
Suppliers27 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [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]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
广东元丰化学试剂有限公司0751-2829979 13318593351 · [email protected]
烟台正信新材料科技有限公司13854547682 13854547682 · [email protected]
Clearsynth Labs Limited+91-22-26355700 · [email protected]
Related reactions
2 records
Compound notes
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