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3336-41-2 molecular structure
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3,5-dichloro-4-hydroxybenzoic acid

ChemBase ID: 106943
Molecular Formular: C7H4Cl2O3
Molecular Mass: 207.01086
Monoisotopic Mass: 205.95374935
SMILES and InChIs

SMILES:
OC(=O)c1cc(Cl)c(O)c(Cl)c1
Canonical SMILES:
OC(=O)c1cc(Cl)c(c(c1)Cl)O
InChI:
InChI=1S/C7H4Cl2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)
InChIKey:
AULKDLUOQCUNOK-UHFFFAOYSA-N

Cite this record

CBID:106943 http://www.chembase.cn/molecule-106943.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,5-dichloro-4-hydroxybenzoic acid
IUPAC Traditional name
DiClHBz
Synonyms
3,5-DICHLORO-4-HYDROXYBENZOIC ACID
3,5-Dichloro-4-hydroxybenzoic acid
3,5-二氯-4-羟基苯甲酸
CAS Number
3336-41-2
EC Number
222-071-9
MDL Number
MFCD00002550
Beilstein Number
2616297
PubChem SID
162088793
24894025
PubChem CID
18749

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.0392866  H Acceptors
H Donor LogD (pH = 5.5) 1.0387099 
LogD (pH = 7.4) -1.277832  Log P 2.5353527 
Molar Refractivity 44.9047 cm3 Polarizability 17.2597 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
264-266 °C(lit.) expand Show data source
265-270°C expand Show data source
RTECS
DG7502000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
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
26-37 expand Show data source
26-37/39 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
95+% expand Show data source
97% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
Cl2C6H2(OH)CO2H expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05201977 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - D64007 external link
Packaging
25, 100 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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