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1548-13-6 molecular structure
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1-isocyanato-4-(trifluoromethyl)benzene

ChemBase ID: 99744
Molecular Formular: C8H4F3NO
Molecular Mass: 187.1186696
Monoisotopic Mass: 187.02449841
SMILES and InChIs

SMILES:
N(=C=O)c1ccc(cc1)C(F)(F)F
Canonical SMILES:
O=C=Nc1ccc(cc1)C(F)(F)F
InChI:
InChI=1S/C8H4F3NO/c9-8(10,11)6-1-3-7(4-2-6)12-5-13/h1-4H
InChIKey:
QZTWVDCKDWZCLV-UHFFFAOYSA-N

Cite this record

CBID:99744 http://www.chembase.cn/molecule-99744.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-isocyanato-4-(trifluoromethyl)benzene
IUPAC Traditional name
1-isocyanato-4-(trifluoromethyl)benzene
Synonyms
4-Isocyanatobenzotrifluoride
1-Isocyanato-4-(trifluoromethyl)benzene
4-(Trifluoromethyl)phenyl isocyanate 97%
4-(TRIFLUOROMETHYL)PHENYL ISOCYANATE
CAS Number
1548-13-6
MDL Number
MFCD00002028
PubChem SID
162085994
PubChem CID
73768

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 73768 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.76065  LogD (pH = 7.4) 2.76065 
Log P 2.76065  Molar Refractivity 41.1037 cm3
Polarizability 13.963217 Å3 Polar Surface Area 29.43 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
132°C/20mm expand Show data source
Flash Point
69°C expand Show data source
Density
1.31 expand Show data source
Refractive Index
1.4686 expand Show data source
Storage Warning
Toxic/Lachrymatory/Keep Cold/Moisture Sensitive expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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