4-(Trifluoromethyl)benzohydrazide

HCID 520662

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Basic information

CAS: 339-59-3
Standard SMILES: NNC(=O)c1ccc(C(F)(F)F)cc1
InChIKey: GKBDXTNCBPZMFX-UHFFFAOYSA-N
Molecular formula: C8H7F3N2O
Average molar mass: 204.15 g/mol
Monoisotopic mass: 204.0510475

Names & identifiers

Preferred name: 4-(Trifluoromethyl)benzohydrazide
IUPAC: 4-(trifluoromethyl)benzohydrazide
English name: 4-(Trifluoromethyl)benzhydrazide
Molecular formula: C8H7F3N2O
Molecular weight: 204.15

Names & synonyms

4-(Trifluoromethyl)benzohydrazideBENZOIC ACID, 4-(TRIFLUOROMETHYL)-, HYDRAZIDERefChem:517134608-934-64-(Trifluoromethyl)benzhydrazide339-59-34-(Trifluoromethyl)benzoic acid hydrazide4-TrifluoromethylbenzhydrazideMFCD000517034-Trifluoromethylbenzoic acid hydrazide4-(Trifluoromethyl)-benzoic acid hydrazide4-trifluoromethylbenzohydrazide

Show more names

4-(Trifluoromethyl)benzoylhydrazine4-(TRIFLUOROMETHYL)BENZHYDRAZIDE 98%BUTTPARK 30\AKOS BBS-00001991BUTTPARK 30\01-48TIMTEC-BB SBB001890RSYY（Lifitegrast)-10p-Trifluoromethylbenzoyl hydrazide

1-(trifluoromethyl)benzene-4-carbohydrazide4-(trifluoromethyl)benzene-1-carbohydrazideZL3C5K9QUHSCHEMBL182755SCHEMBL2743436SCHEMBL57592584-trifluoromethylbenzoylhydrazineCHEMBL4212679

Database identifiers

CAS: 339-59-3
PubChem CID: 520662
DTXSID: DTXSID30334421
ChEMBL: CHEMBL4212679
UNII: ZL3C5K9QUH
EC Number: 608-934-6
Nikkaji: J265.585C

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 55.1 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 14
Formal charge: 0
Complexity: 209

Physicochemical properties

Melting point: 115 · 115-119 °C(lit.)
Density: 1.356 · 1.356±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Solid
pka: 11.9 · 11.90±0.10(Predicted)
color: Off-White
BRN: 1968848 · 1968848
InChI: 1S/C8H7F3N2O/c9-8(10,11)6-3-1-5(2-4-6)7(14)13-12/h1-4H,12H2,(H,13,14)
InChIKey: GKBDXTNCBPZMFX-UHFFFAOYSA-N
SMILES: NNC(=O)c1ccc(cc1)C(F)(F)F
CAS DataBase Reference: 339 · 339-59-3(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 2928009090 · 2928009090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

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 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.