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152404-52-9 molecular structure
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4-hydroxybenzaldehyde

ChemBase ID: 147550
Molecular Formular: C7H6O2
Molecular Mass: 123.11399484
Monoisotopic Mass: 123.04013427
SMILES and InChIs

SMILES:
c1cc(ccc1[13CH]=O)O
Canonical SMILES:
O=[13CH]c1ccc(cc1)O
InChI:
InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H/i5+1
InChIKey:
RGHHSNMVTDWUBI-HOSYLAQJSA-N

Cite this record

CBID:147550 http://www.chembase.cn/molecule-147550.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-hydroxybenzaldehyde
IUPAC Traditional name
P-hydroxybenzaldehyde
Synonyms
4-Hydroxybenzaldehyde-1-13C
4-Formylphenol-13C
Parahydroxybenzaldehyde-13C
p-Formylphenol-13C
p-Hydroxybenzaldehyde-13C
p-Oxybenzaldehyde-13C
NSC 2127-13C
4-Hydroxybenzaldehyde-13C
对羟基苯甲醛-1-13C
CAS Number
152404-52-9
MDL Number
MFCD00190323
PubChem SID
162241738
24872045
PubChem CID
16213280

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16213280 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 5.5) 1.3757128  LogD (pH = 7.4) 1.0431234 
Log P 1.3821828  Molar Refractivity 34.6229 cm3
Polarizability 12.825489 Å3 Polar Surface Area 37.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 7.320724  H Acceptors
H Donor

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Ethyl Acetate expand Show data source
Apperance
Pale Yellow Solid expand Show data source
Melting Point
117-119 °C(lit.) expand Show data source
Mass Shift
M+1 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Certificate of Analysis
Download expand Show data source
Mol. Weight
mol wt 123.11 by atom % calculation expand Show data source
Linear Formula
HOC6H413CHO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 485233 external link
Packaging
100 mg 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

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INTERNET

INTERNET

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