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83-30-7 molecular structure
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2,4,6-trihydroxybenzoic acid

ChemBase ID: 111466
Molecular Formular: C7H6O5
Molecular Mass: 170.11954
Monoisotopic Mass: 170.02152329
SMILES and InChIs

SMILES:
OC(=O)c1c(O)cc(O)cc1O
Canonical SMILES:
Oc1cc(O)c(c(c1)O)C(=O)O
InChI:
InChI=1S/C7H6O5/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2,8-10H,(H,11,12)
InChIKey:
IBHWREHFNDMRPR-UHFFFAOYSA-N

Cite this record

CBID:111466 http://www.chembase.cn/molecule-111466.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4,6-trihydroxybenzoic acid
IUPAC Traditional name
2,4,6-trihydroxybenzoic acid
Synonyms
2,4,6-TRIHYDROXYBENZOIC ACID
PGCA
Phloroglucinic acid
Acetylphloroglucinol
Phloroglucinol carboxylic acid
CAS Number
83-30-7
EC Number
201-467-5
PubChem SID
162096836
PubChem CID
66520
Wikipedia Title
Phloroglucinol_carboxylic_acid

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05219321 external link Add to cart Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.8289562  H Acceptors
H Donor LogD (pH = 5.5) -1.2734567 
LogD (pH = 7.4) -1.5066459  Log P 2.0201328 
Molar Refractivity 39.2569 cm3 Polarizability 14.655692 Å3
Polar Surface Area 97.99 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 Wikipedia Wikipedia
MP Biomedicals - 05219321 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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