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7740-05-8 molecular structure
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5-chloro-2-hydroxy-3-methoxybenzaldehyde

ChemBase ID: 151771
Molecular Formular: C8H7ClO3
Molecular Mass: 186.59238
Monoisotopic Mass: 186.00837176
SMILES and InChIs

SMILES:
COc1cc(cc(c1O)C=O)Cl
Canonical SMILES:
COc1cc(Cl)cc(c1O)C=O
InChI:
InChI=1S/C8H7ClO3/c1-12-7-3-6(9)2-5(4-10)8(7)11/h2-4,11H,1H3
InChIKey:
PQKYPMGTDHNSRL-UHFFFAOYSA-N

Cite this record

CBID:151771 http://www.chembase.cn/molecule-151771.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-2-hydroxy-3-methoxybenzaldehyde
IUPAC Traditional name
5-chloro-2-hydroxy-3-methoxybenzaldehyde
Synonyms
5-Chloro-2-hydroxy-3-methoxybenzaldehyde
5-chloro-2-hydroxy-3-methoxybenzaldehyde
5-氯-2-羟基-3-甲氧基苯甲醛
CAS Number
7740-05-8
MDL Number
MFCD01103568
PubChem SID
24880501
162245919
PubChem CID
5151086

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5151086 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.417423  H Acceptors
H Donor LogD (pH = 5.5) 2.4780357 
LogD (pH = 7.4) 2.4390628  Log P 2.4785562 
Molar Refractivity 45.8909 cm3 Polarizability 17.293531 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
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
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Linear Formula
CH3OC6H2Cl(OH)CHO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 569410 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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