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38661-72-2 molecular structure
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1,3-bis(isocyanatomethyl)cyclohexane

ChemBase ID: 146342
Molecular Formular: C10H14N2O2
Molecular Mass: 194.23036
Monoisotopic Mass: 194.1055277
SMILES and InChIs

SMILES:
C1CC(CC(C1)CN=C=O)CN=C=O
Canonical SMILES:
O=C=NCC1CCCC(C1)CN=C=O
InChI:
InChI=1S/C10H14N2O2/c13-7-11-5-9-2-1-3-10(4-9)6-12-8-14/h9-10H,1-6H2
InChIKey:
XSCLFFBWRKTMTE-UHFFFAOYSA-N

Cite this record

CBID:146342 http://www.chembase.cn/molecule-146342.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-bis(isocyanatomethyl)cyclohexane
IUPAC Traditional name
1,3-bis(isocyanatomethyl)cyclohexane
Synonyms
1,3-Bis(isocyanatomethyl)cyclohexane
1,3-二(异氰酸根合甲基)环己烷
CAS Number
38661-72-2
MDL Number
MFCD00129947
PubChem SID
162240540
24865341
PubChem CID
53172

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
405949 external link Add to cart Please log in.
Data Source Data ID
PubChem 53172 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.4759154  LogD (pH = 7.4) 1.4759154 
Log P 1.4759154  Molar Refractivity 50.5604 cm3
Polarizability 19.45385 Å3 Polar Surface Area 58.86 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
Density
1.101 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.485(lit.) expand Show data source
Vapor Pressure
0.4 mmHg ( 98 °C) 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 expand Show data source
Safety Statements
23-26-36/37/39-45 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H332-H335 expand Show data source
GHS Precautionary statements
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
99% expand Show data source
Linear Formula
C6H10(CH2NCO)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 405949 external link
Packaging
500 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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