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16219-75-3 molecular structure
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(1R,4R)-5-ethylidenebicyclo[2.2.1]hept-2-ene

ChemBase ID: 147154
Molecular Formular: C9H12
Molecular Mass: 120.19158
Monoisotopic Mass: 120.09390038
SMILES and InChIs

SMILES:
C/C=C\1/C[C@H]2C[C@@H]1C=C2
Canonical SMILES:
C/C=C\1/C[C@H]2C[C@@H]1C=C2
InChI:
InChI=1S/C9H12/c1-2-8-5-7-3-4-9(8)6-7/h2-4,7,9H,5-6H2,1H3/t7-,9-/m0/s1
InChIKey:
OJOWICOBYCXEKR-CBAPKCEASA-N

Cite this record

CBID:147154 http://www.chembase.cn/molecule-147154.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,4R)-5-ethylidenebicyclo[2.2.1]hept-2-ene
IUPAC Traditional name
(1R,4R)-5-ethylidenebicyclo[2.2.1]hept-2-ene
Synonyms
5-Ethylidene-2-norbornene
CAS Number
16219-75-3
EC Number
240-347-7
MDL Number
MFCD00167576
PubChem SID
162241345
24849136
PubChem CID
10909559

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
151467 external link Add to cart Please log in.
Data Source Data ID
PubChem 10909559 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2972422  LogD (pH = 7.4) 2.2972422 
Log P 2.2972422  Molar Refractivity 41.4162 cm3
Polarizability 15.418333 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
146 °C(lit.) expand Show data source
Flash Point
100.4 °F expand Show data source
38 °C expand Show data source
Density
0.893 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.49(lit.) expand Show data source
Vapor Pressure
4.6 mmHg ( 20 °C) expand Show data source
Vapor Density
4.1 (vs air) expand Show data source
RTECS
RB9450000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
UN Number
2929 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
10-22-36/37/38 expand Show data source
Safety Statements
16-26-36/37/39 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
Explode Limits
~6.4 % expand Show data source
GHS Hazard statements
H226-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-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 2929 6.1/PG 2 expand Show data source
Purity
99% expand Show data source
Contains
100-200 ppm BHT as inhibitor expand Show data source
Empirical Formula (Hill Notation)
C9H12 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 151467 external link
Packaging
100, 500 mL in glass bottle
2 L in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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