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38493-59-3 molecular structure
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(3-bromo-4-methoxyphenyl)methanol

ChemBase ID: 286688
Molecular Formular: C8H9BrO2
Molecular Mass: 217.05986
Monoisotopic Mass: 215.97859153
SMILES and InChIs

SMILES:
OCc1ccc(OC)c(Br)c1
Canonical SMILES:
OCc1ccc(c(c1)Br)OC
InChI:
InChI=1S/C8H9BrO2/c1-11-8-3-2-6(5-10)4-7(8)9/h2-4,10H,5H2,1H3
InChIKey:
QOUYJSKYVZRGCV-UHFFFAOYSA-N

Cite this record

CBID:286688 http://www.chembase.cn/molecule-286688.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3-bromo-4-methoxyphenyl)methanol
IUPAC Traditional name
(3-bromo-4-methoxyphenyl)methanol
Synonyms
(3-Bromo-4-methoxyphenyl)methanol
3-Bromo-4-methoxybenzyl alcohol
3-溴-4-甲氧基苯甲醇
CAS Number
38493-59-3
MDL Number
MFCD01861398
PubChem SID
180672219
PubChem CID
13551346

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13551346 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.934558  H Acceptors
H Donor LogD (pH = 5.5) 1.8169774 
LogD (pH = 7.4) 1.8169774  Log P 1.8169774 
Molar Refractivity 46.9599 cm3 Polarizability 18.16473 Å3
Polar Surface Area 29.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
59-63°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319 expand Show data source
GHS Precautionary statements
P280G-P305+P351+P338 expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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