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610-02-6 molecular structure
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2,3,4-trihydroxybenzoic acid

ChemBase ID: 150563
Molecular Formular: C7H6O5
Molecular Mass: 170.11954
Monoisotopic Mass: 170.02152329
SMILES and InChIs

SMILES:
c1cc(c(c(c1C(=O)O)O)O)O
Canonical SMILES:
OC(=O)c1ccc(c(c1O)O)O
InChI:
InChI=1S/C7H6O5/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,8-10H,(H,11,12)
InChIKey:
BRRSNXCXLSVPFC-UHFFFAOYSA-N

Cite this record

CBID:150563 http://www.chembase.cn/molecule-150563.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3,4-trihydroxybenzoic acid
IUPAC Traditional name
2,3,4-trihydroxybenzoic acid
Synonyms
Pyrogallol-4-carboxylic acid
2,3,4-Trihydroxybenzoic acid
五倍子酚甲酸
2,3,4-三羟基苯甲酸
CAS Number
610-02-6
EC Number
210-205-9
MDL Number
MFCD00002447
Beilstein Number
2210807
PubChem SID
24855334
162244724
PubChem CID
11874

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11874 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.8799925  H Acceptors
H Donor LogD (pH = 5.5) -1.200569 
LogD (pH = 7.4) -2.1262393  Log P 1.3701328 
Molar Refractivity 39.2569 cm3 Polarizability 14.6563 Å3
Polar Surface Area 97.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
~205 °C (dec.)(lit.) expand Show data source
ca 210°C dec. expand Show data source
RTECS
DH8900000 expand Show data source
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
26-37 expand Show data source
TSCA Listed
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
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Linear Formula
(HO)3C6H2CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 253847 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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