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480439-26-7 molecular structure
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1-(butan-2-yl)-4-isocyanatobenzene

ChemBase ID: 27611
Molecular Formular: C11H13NO
Molecular Mass: 175.22702
Monoisotopic Mass: 175.09971404
SMILES and InChIs

SMILES:
C(=Nc1ccc(cc1)C(CC)C)=O
Canonical SMILES:
O=C=Nc1ccc(cc1)C(CC)C
InChI:
InChI=1S/C11H13NO/c1-3-9(2)10-4-6-11(7-5-10)12-8-13/h4-7,9H,3H2,1-2H3
InChIKey:
SSMJMZXHYWSCET-UHFFFAOYSA-N

Cite this record

CBID:27611 http://www.chembase.cn/molecule-27611.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(butan-2-yl)-4-isocyanatobenzene
IUPAC Traditional name
1-isocyanato-4-(sec-butyl)benzene
Synonyms
1-sec-Butyl-4-isocyanatobenzene
4-sec-Butylphenyl isocyanate
4-仲丁基异氰酸苯酯
CAS Number
480439-26-7
MDL Number
MFCD03701601
PubChem SID
24880474
160990918
PubChem CID
4167303

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4167303 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.5723794  LogD (pH = 7.4) 3.5723794 
Log P 3.5723794  Molar Refractivity 53.9218 cm3
Polarizability 19.92208 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
199-200 °C(lit.) expand Show data source
Flash Point
174.2 °F expand Show data source
79 °C expand Show data source
Density
0.988 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.5170(lit.) 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
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
TSCA Listed
false 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
H315-H319-H334-H335 expand Show data source
GHS Precautionary statements
P261-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
Purity
97% expand Show data source
Linear Formula
CH3CH2CH(CH3)C6H4NCO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 569135 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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