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31027-31-3 molecular structure
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1-isocyanato-4-(propan-2-yl)benzene

ChemBase ID: 27609
Molecular Formular: C10H11NO
Molecular Mass: 161.20044
Monoisotopic Mass: 161.08406398
SMILES and InChIs

SMILES:
C(=Nc1ccc(cc1)C(C)C)=O
Canonical SMILES:
CC(c1ccc(cc1)N=C=O)C
InChI:
InChI=1S/C10H11NO/c1-8(2)9-3-5-10(6-4-9)11-7-12/h3-6,8H,1-2H3
InChIKey:
PJVRNNRZWASOIT-UHFFFAOYSA-N

Cite this record

CBID:27609 http://www.chembase.cn/molecule-27609.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-isocyanato-4-(propan-2-yl)benzene
IUPAC Traditional name
1-isocyanato-4-isopropylbenzene
Synonyms
1-Isocyanato-4-isopropylbenzene
4-Isopropylphenyl isocyanate
4-ISOPROPYLPHENYLISOCYANATE
4-异丙基苯异氰酸酯
4-异丙基苯基异氰酸酯
CAS Number
31027-31-3
EC Number
250-439-9
MDL Number
MFCD00013880
Beilstein Number
2936403
PubChem SID
160990916
24867552
PubChem CID
94416

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1278105  LogD (pH = 7.4) 3.1278107 
Log P 3.1278107  Molar Refractivity 49.3208 cm3
Polarizability 18.078745 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
84-85°C/4mm expand Show data source
85 °C/4 mmHg(lit.) expand Show data source
Flash Point
195.8 °F expand Show data source
90°C(194°F) expand Show data source
91 °C expand Show data source
Density
1.01 g/mL at 25 °C(lit.) expand Show data source
1.010 expand Show data source
Refractive Index
1.5210 expand Show data source
n20/D 1.52(lit.) expand Show data source
Storage Warning
IRRITANT expand Show data source
Moisture Sensitive expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
2206 expand Show data source
UN2206 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
II expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
23/25-36/37/38-42 expand Show data source
Safety Statements
23-26-36/37/39-45 expand Show data source
26-36 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H300-H330-H315-H319-H335-H334-H227 expand Show data source
H302-H312-H315-H319-H332-H335 expand Show data source
GHS Precautionary statements
P210-P301+P310-P304+P340-P305+P351+P338-P320-P330-P405-P501A expand Show data source
P261-P280-P305 + P351 + P338 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
RID/ADR
UN 2206 6.1/PG 3 expand Show data source
Purity
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
(CH3)2CHC6H4NCO expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05216291 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 439959 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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