m-(Trifluoromethyl)benzamide

HCID 74535
NotesReactions
Substructure searchFind similar structures

Basic information

CAS
1801-10-1
Standard SMILES
NC(=O)c1cccc(C(F)(F)F)c1
InChIKey
XBGXGCOLWCMVOI-UHFFFAOYSA-N
Molecular formula
C8H6F3NO
Average molar mass
189.13 g/mol
Monoisotopic mass
189.04014847

Names & identifiers

Preferred name
m-(Trifluoromethyl)benzamide
IUPAC
3-(trifluoromethyl)benzamide
English name
3-(Trifluoromethyl)benzamide
Molecular formula
C8H6F3NO
Molecular weight
189.13

Names & synonyms

3-(Trifluoromethyl)benzamide1801-10-1m-(Trifluoromethyl)benzamideEINECS 217-289-6DTXSID40170913RefChem:800334DTXCID7093404217-289-6Benzamide, 3-(trifluoromethyl)-3-TrifluoromethylbenzamideMFCD000148023-trifluoromethyl-benzamide
Show more names
TIMTEC-BB SBB002332à,à,à-trifluoro-m-toluamideN-(trifluoromethyl)benzamideN-(3-Trifluoromethyl)benzamide3-(Trifluoromethyl)benzamide98%3-(Trifluoromethyl)benzamide 98%
m-TrifluoromethylbenzamideSCHEMBL171684STK794682Z33546480alpha,alpha,alpha-Trifluoro-m-toluamideFT-06139213-(trifluoromethyl)-benzamideSCHEMBL350153

Database identifiers

CAS
1801-10-1
PubChem CID
74535
DTXSID
DTXSID40170913
EC Number
217-289-6
Nikkaji
J199.624J

Properties

Computed structural properties

XLogP
2.3
Topological polar surface area
43.1 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
4
Rotatable bonds
1
Heavy atoms
13

Physicochemical properties

Melting point
124 · 124-127 °C (lit.)
Boiling point
241.3 · 241.3±40.0℃ (760 Torr)
Density
1.335 · 1.335±0.06 g/cm3 (20 ºC 760 Torr)
Flash point
99.7 · 99.7±27.3℃
storage temp.
Sealed in dry,Room Temperature
pka
15.31 · 15.31±0.50(Predicted)

Safety & regulation

GHS classification

GHS Classification · 4 items

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

PPE
Eyeshields, Gloves, type N95 (US)
wgk
3
hs_code
2924297099
risk_code
36/37/38
Signal word
Warning
Symbol(GHS)
GHS07

Chemistry & industry

Applications · 2 items

Uses3-(Trifluoromethyl)benzamide can be prepared from 1-bromo-3-trifluoromethylbenzene via palladium-catalyzed aminocarbonylation with formamide. It forms the core moiety of N-[(substituted 1H-imidazol-1-yl)propyl]benzamides, with potential as antihypertensive agents.

General Description3-(Trifluoromethyl)benzamide can be prepared from 1-bromo-3-trifluoromethylbenzene via palladium-catalyzed aminocarbonylation with formamide. It forms the core moiety of N-[(substituted 1H-imidazol-1-yl)propyl]benzamides, with potential as antihypertensive agents.

Upstream & downstream products

Suppliers68 total

阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]

Related reactions

27 records
New reaction record

Compound notes

Loading…