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1943-67-5 molecular structure
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1-tert-butyl-4-isocyanatobenzene

ChemBase ID: 117902
Molecular Formular: C11H13NO
Molecular Mass: 175.22702
Monoisotopic Mass: 175.09971404
SMILES and InChIs

SMILES:
C(=Nc1ccc(C(C)(C)C)cc1)=O
Canonical SMILES:
O=C=Nc1ccc(cc1)C(C)(C)C
InChI:
InChI=1S/C11H13NO/c1-11(2,3)9-4-6-10(7-5-9)12-8-13/h4-7H,1-3H3
InChIKey:
WUWBDQJTQTVBSQ-UHFFFAOYSA-N

Cite this record

CBID:117902 http://www.chembase.cn/molecule-117902.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-tert-butyl-4-isocyanatobenzene
IUPAC Traditional name
1-tert-butyl-4-isocyanatobenzene
Synonyms
1-tert-butyl-4-isocyanatobenzene
4-tert-Butylphenyl isocyanate
4-叔丁基异氰酸苯酯
CAS Number
1943-67-5
MDL Number
MFCD00040718
PubChem SID
162089652
24880428
PubChem CID
2735695

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2735695 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.4278576  LogD (pH = 7.4) 3.4278576 
Log P 3.4278576  Molar Refractivity 53.7959 cm3
Polarizability 19.921425 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
236-237 °C(lit.) expand Show data source
Flash Point
208.4 °F expand Show data source
98 °C expand Show data source
Density
0.986 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.5190(lit.) expand Show data source
Partition Coefficient
2.67 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H332-H334-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338-P342 + P311 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
Linear Formula
(CH3)3CC6H4NCO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 568201 external link
Caution
Refrigerate
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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