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14941-52-7 molecular structure
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(2H4)benzene

ChemBase ID: 134769
Molecular Formular: C6H6
Molecular Mass: 78.11184
Monoisotopic Mass: 78.04695019
SMILES and InChIs

SMILES:
c1ccccc1
Canonical SMILES:
c1ccccc1
InChI:
InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H
InChIKey:
UHOVQNZJYSORNB-UHFFFAOYSA-N

Cite this record

CBID:134769 http://www.chembase.cn/molecule-134769.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2H4)benzene
IUPAC Traditional name
(2H4)benzene
Synonyms
Benzene-1,2,3,5-d4
苯-1,2,3,5-d4
CAS Number
14941-52-7
MDL Number
MFCD00209690
PubChem SID
162229045
24881119
PubChem CID
16217359

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
586439 external link Add to cart Please log in.
Data Source Data ID
PubChem 16217359 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9732459  LogD (pH = 7.4) 1.9732459 
Log P 1.9732459  Molar Refractivity 26.058 cm3
Polarizability 10.423977 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)
Melting Point
5.5 °C(lit.) expand Show data source
Boiling Point
80 °C(lit.) expand Show data source
Flash Point
-11 °C expand Show data source
12.2 °F expand Show data source
Density
0.919 g/mL at 25 °C expand Show data source
Mass Shift
M+4 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
1114 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
45-46-11-36/38-48/23/24/25-65 expand Show data source
Safety Statements
53-45 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H304-H315-H319-H340-H350-H372 expand Show data source
GHS Precautionary statements
P201-P210-P301 + P310-P305 + P351 + P338-P308 + P313-P331 expand Show data source
RID/ADR
UN 1114 3/PG 2 expand Show data source
Isotopic Purity
99 atom % D expand Show data source
Mol. Weight
mol wt 82.10 by atom % calculation expand Show data source
Linear Formula
C6D4H2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 586439 external link
Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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