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13127-88-3 molecular structure
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1-[(2H)oxy](2H5)benzene

ChemBase ID: 106249
Molecular Formular: C6H6O
Molecular Mass: 94.11124
Monoisotopic Mass: 94.04186481
SMILES and InChIs

SMILES:
Oc1ccccc1
Canonical SMILES:
Oc1ccccc1
InChI:
InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H
InChIKey:
ISWSIDIOOBJBQZ-UHFFFAOYSA-N

Cite this record

CBID:106249 http://www.chembase.cn/molecule-106249.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(2H)oxy](2H5)benzene
IUPAC Traditional name
1-[(2H)oxy](2H5)benzene
Synonyms
Hexadeuterophenol
Phenol-d6
PHENOL-D6
六氘代苯酚
苯酚-d6
CAS Number
13127-88-3
EC Number
236-063-8
MDL Number
MFCD00002144
Beilstein Number
2255089
PubChem SID
24850548
162087217
PubChem CID
123295

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 123295 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.01615  H Acceptors
H Donor LogD (pH = 5.5) 1.6696674 
LogD (pH = 7.4) 1.6686368  Log P 1.6696805 
Molar Refractivity 28.0389 cm3 Polarizability 11.041832 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
40-42 °C(lit.) expand Show data source
Boiling Point
182 °C(lit.) expand Show data source
Flash Point
174.2 °F expand Show data source
79 °C expand Show data source
Auto Ignition Point
1319 °F expand Show data source
Density
1.140 g/mL at 25 °C expand Show data source
Vapor Pressure
0.36 mmHg ( 20 °C) expand Show data source
Vapor Density
3.24 (vs air) expand Show data source
Mass Shift
M+6 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
1671 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
2 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
23/24/25-34-48/20/21/22-68 expand Show data source
Safety Statements
24/25-26-28-36/37/39-45 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
Explode Limits
8.6 % expand Show data source
GHS Hazard statements
H301-H311-H314-H331-H341-H373 expand Show data source
GHS Precautionary statements
P261-P280-P301 + P310-P305 + P351 + P338-P310 expand Show data source
RID/ADR
UN 1671 6.1/PG 2 expand Show data source
Purity
98% expand Show data source
Isotopic Purity
≥99 atom % D expand Show data source
99 atom % D expand Show data source
Certificate of Analysis
Download expand Show data source
Mol. Weight
mol wt 100.09 by atom % calculation expand Show data source
Linear Formula
C6D5OD expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02521279 external link
C6D5OD
Purity: 98% d atom.
Sigma Aldrich - 434418 external link
Application
Employed in environmental applications.
Packaging
Packaged in prescored ampules
Sigma Aldrich - 176060 external link
Packaging
1, 5 g in glass bottle
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

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

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