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57235-17-3 molecular structure
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5-isocyanato-1,2,3,4-tetrahydronaphthalene

ChemBase ID: 151962
Molecular Formular: C11H11NO
Molecular Mass: 173.21114
Monoisotopic Mass: 173.08406398
SMILES and InChIs

SMILES:
c1cc2c(c(c1)N=C=O)CCCC2
Canonical SMILES:
O=C=Nc1cccc2c1CCCC2
InChI:
InChI=1S/C11H11NO/c13-8-12-11-7-3-5-9-4-1-2-6-10(9)11/h3,5,7H,1-2,4,6H2
InChIKey:
CGGOJVMAVIDVMK-UHFFFAOYSA-N

Cite this record

CBID:151962 http://www.chembase.cn/molecule-151962.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-isocyanato-1,2,3,4-tetrahydronaphthalene
IUPAC Traditional name
1-isocyanato-5,6,7,8-tetrahydronaphthalene
Synonyms
1-Isocyanato-5,6,7,8-tetrahydronaphthalene
1-异氰酸基-5,6,7,8-四氢萘
CAS Number
57235-17-3
MDL Number
MFCD03701574
PubChem SID
24880396
162246108
PubChem CID
4156825

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
567833 external link Add to cart Please log in.
Data Source Data ID
PubChem 4156825 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.3350556  LogD (pH = 7.4) 3.3350556 
Log P 3.3350556  Molar Refractivity 52.6122 cm3
Polarizability 19.114546 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
264-265 °C(lit.) expand Show data source
Flash Point
110 °C expand Show data source
230 °F expand Show data source
Density
1.112 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.5640(lit.) expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
UN Number
2206 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
20/21/22-36/37/38-42 expand Show data source
Safety Statements
23-26-36 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
RID/ADR
UN 2206 6.1/PG 3 expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C11H11NO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 567833 external link
Caution
Refrigerate
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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