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100-21-0 molecular structure
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benzene-1,2-dicarboxylic acid

ChemBase ID: 2465
Molecular Formular: C8H6O4
Molecular Mass: 166.13084
Monoisotopic Mass: 166.02660867
SMILES and InChIs

SMILES:
OC(=O)c1ccccc1C(=O)O
Canonical SMILES:
OC(=O)c1ccccc1C(=O)O
InChI:
InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)
InChIKey:
XNGIFLGASWRNHJ-UHFFFAOYSA-N

Cite this record

CBID:2465 http://www.chembase.cn/molecule-2465.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzene-1,2-dicarboxylic acid
IUPAC Traditional name
phthalic acid
Synonyms
benzene-1,2-dioic acid
phthalic acid
ortho-phthalic acid
M 2
NSC 5348
Sunftal 20
o-Benzenedicarboxylic Acid
o-Carboxybenzoic Acid
o-Dicarboxybenzene
Phthalic Acid
1,2-Benzenedicarboxylic acid
Phthalic acid
Phthalate standard for IC
Potassium Hydrogen Phthalate
Potassium Biphthalate
PHTHALIC ACID MONOPOTASSIUM SALT
PHTHALIC ACID ACS REAGENT GRADE
Terephthalic acid
p-PHTHALIC ACID
Benzene-1,2-dicarboxylic acid
Phthalic acid, ACS
1,2-苯二甲酸
邻苯二甲酸
邻苯二甲酸
邻苯二甲酸标准溶液,用于离子色谱
邻苯二甲酸, ACS
CAS Number
100-21-0
877-24-7
88-99-3
EC Number
201-873-2
212-889-4
231-791-2
202-830-0
271-676-4
MDL Number
MFCD00002467
Beilstein Number
608199
Merck Index
147371
PubChem SID
24865138
24845783
24868005
46506083
160965915
24887512
24898471
PubChem CID
1017
Wikipedia Title
Phthalic_acid

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 2.9412112  H Acceptors
H Donor LogD (pH = 5.5) -1.533879 
LogD (pH = 7.4) -4.100739  Log P 1.2884116 
Molar Refractivity 40.5704 cm3 Polarizability 15.08417 Å3
Polar Surface Area 74.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 1.22  LOG S -1.73 
Solubility (Water) 3.12e+00 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
0.6 g / 100 mL in water expand Show data source
7.01 mg/mL at 25 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)] expand Show data source
DMSO expand Show data source
Ethanol expand Show data source
Methanol expand Show data source
methanol: soluble0.1 g/mL, clear expand Show data source
Soluble in water, alcohol and ether expand Show data source
Apperance
Powder expand Show data source
white solid expand Show data source
White Solid expand Show data source
Melting Point
191-230 °C expand Show data source
204-206°C expand Show data source
205°C dec. expand Show data source
210-211 °C (dec.)(lit.) expand Show data source
211 °C (412 °F) decomposes; 191 °C (376 °F) expand Show data source
211°C expand Show data source
295-300°C expand Show data source
Boiling Point
289 °C (552 °F); decomposes expand Show data source
289°C expand Show data source
Flash Point
168°C(334°F) expand Show data source
Density
1.59 (water = 1) expand Show data source
1.593 expand Show data source
1.593 g/cm3, solid expand Show data source
Vapor Density
5.73 (air = 1) expand Show data source
Hydrophobicity(logP)
0.73 [HANSCH,C ET AL. (1995)] expand Show data source
pKa
2.98, 5.28 expand Show data source
Storage Condition
Refrigerator expand Show data source
Room Temperature (15-30°C) expand Show data source
Storage Warning
Hygroscopic expand Show data source
RTECS
CZ4326000 expand Show data source
TH9625000 expand Show data source
WZ0875000 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
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
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 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
NFPA704
NFPA 704 diagram
0
2
0
expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
H315-H319-H335-H303 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
Eyeshields, Gloves expand Show data source
Purity
≥99.5% expand Show data source
~99% expand Show data source
>99% expand Show data source
≥99.0% expand Show data source
≥99.0% (T) expand Show data source
≥99.5% expand Show data source
≥99.5% (T) expand Show data source
95+% expand Show data source
98% expand Show data source
99% expand Show data source
99.5+% expand Show data source
Concentration
1.000 g/L in H2O expand Show data source
Grade
ACS expand Show data source
ACS reagent expand Show data source
analytical standard expand Show data source
puriss. p.a. expand Show data source
purum expand Show data source
REAGENT expand Show data source
reagent grade expand Show data source
SAJ first grade expand Show data source
SAJ special grade expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Packaging
ampule of 1000 mg expand Show data source
Ignition Residue
≤0.02% expand Show data source
≤0.02% (as SO4) expand Show data source
Impurities
≤0.05% insolubles expand Show data source
≤0.5% water expand Show data source
Cation Traces
Ca: ≤10 mg/kg expand Show data source
Cd: ≤5 mg/kg expand Show data source
Co: ≤5 mg/kg expand Show data source
Cr: ≤5 mg/kg expand Show data source
Cu: ≤5 mg/kg expand Show data source
Fe: ≤0.001% expand Show data source
Fe: ≤5 mg/kg expand Show data source
heavy metals: ≤0.001% expand Show data source
K: ≤50 mg/kg expand Show data source
Mg: ≤5 mg/kg expand Show data source
Mn: ≤5 mg/kg expand Show data source
Na: ≤50 mg/kg expand Show data source
Ni: ≤5 mg/kg expand Show data source
Pb: ≤5 mg/kg expand Show data source
Zn: ≤5 mg/kg expand Show data source
Antion Traces
chloride (Cl-): ≤0.001% expand Show data source
chloride (Cl-): ≤50 mg/kg expand Show data source
nitrate (NO3-): ≤0.005% expand Show data source
sulfate (SO42-): ≤0.005% expand Show data source
sulfate (SO42-): ≤50 mg/kg expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Linear Formula
C6H4-1,2-(CO2H)2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals DrugBank DrugBank Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 02194877 external link
ACS Reagent Grade
Purity: >99.5%
MP Biomedicals - 02156246 external link
Monopotassium Salt
(Potassium hydrogen phthalate)
Purity: >99%
Crystalline
MP Biomedicals - 05218496 external link
MP Biomedicals Rare Chemical collection
DrugBank - DB02746 external link
Item Information
Drug Groups experimental
External Links
Wikipedia
Sigma Aldrich - 04924 external link
General description
filtered through a 0.45 μm membrane filter
Preparation Note
prepared with phthalic acid and H2O
Sigma Aldrich - 402915 external link
Packaging
1 kg in poly bottle
25, 250 g in poly bottle
Sigma Aldrich - P39303 external link
Packaging
1 kg in poly bottle
100 g in poly bottle
Toronto Research Chemicals - P384480 external link
Organic reagent used to synthesize phthalates.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Duchowicz, P.R., et al.: Bioorg. Med. Chem., 16, 7944 (2008)
  • • di Luccio, E., et al.: Biochem., 47, 4039 (2008)
  • • Lopez, Z., et al.: App. Microbiol. Biotechnol., 78, 739 (2008)
  • • Hong, Y., et al.: Toxicol. Lett., 184, 139 (2008)
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PATENTS

PATENTS

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INTERNET

INTERNET

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