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339-59-3 molecular structure
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4-(trifluoromethyl)benzohydrazide

ChemBase ID: 99930
Molecular Formular: C8H7F3N2O
Molecular Mass: 204.1491896
Monoisotopic Mass: 204.05104751
SMILES and InChIs

SMILES:
N(C(=O)c1ccc(cc1)C(F)(F)F)N
Canonical SMILES:
NNC(=O)c1ccc(cc1)C(F)(F)F
InChI:
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

Cite this record

CBID:99930 http://www.chembase.cn/molecule-99930.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(trifluoromethyl)benzohydrazide
IUPAC Traditional name
4-(trifluoromethyl)benzohydrazide
Synonyms
4-(Trifluoromethyl)benzohydrazide
4-(Trifluoromethyl)benzoic acid hydrazide 95%
alpha,alpha,alpha-Trifluoro-p-toluic acid hydrazide
α,α,α-Trifluoro-p-toluic acid hydrazide
4-(Trifluoromethyl)benzhydrazide
4-(Trifluoromethyl)benzohydrazide
4-(TRIFLUOROMETHYL)BENZHYDRAZIDE
4-(trifluoromethyl)benzene-1-carbohydrazide
α,α,α-三氟对甲苯甲酰肼
4-(三氟甲基)苯甲酰肼
CAS Number
339-59-3
MDL Number
MFCD00051703
Beilstein Number
1968848
PubChem SID
162086176
24878384
PubChem CID
520662

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.18651  H Acceptors
H Donor LogD (pH = 5.5) 1.40438 
LogD (pH = 7.4) 1.4052478  Log P 1.4052589 
Molar Refractivity 45.5942 cm3 Polarizability 15.8867445 Å3
Polar Surface Area 55.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
115-119 °C(lit.) expand Show data source
116.5-118.5°C expand Show data source
117-121°C expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
Linear Formula
CF3C6H4CONHNH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 539171 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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