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2174-64-3 molecular structure
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2-methylbenzene-1,3,5-triol

ChemBase ID: 107594
Molecular Formular: C7H8O3
Molecular Mass: 140.13662
Monoisotopic Mass: 140.04734412
SMILES and InChIs

SMILES:
Cc1c(O)cc(O)cc1O
Canonical SMILES:
Oc1cc(O)c(c(c1)O)C
InChI:
InChI=1S/C7H8O3/c1-4-6(9)2-5(8)3-7(4)10/h2-3,8-10H,1H3
InChIKey:
BPHYZRNTQNPLFI-UHFFFAOYSA-N

Cite this record

CBID:107594 http://www.chembase.cn/molecule-107594.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methylbenzene-1,3,5-triol
IUPAC Traditional name
2,4,6-trihydroxytoluene
Synonyms
2-METHOXYRESORCINOL
CAS Number
2174-64-3
PubChem SID
162093789
PubChem CID
66606

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05204277 external link Add to cart Please log in.
Data Source Data ID
PubChem 66606 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.5216055  H Acceptors
H Donor LogD (pH = 5.5) 1.5759301 
LogD (pH = 7.4) 1.5727195  Log P 1.5759712 
Molar Refractivity 37.0419 cm3 Polarizability 13.935353 Å3
Polar Surface Area 60.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05204277 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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