Home > Compound List > Compound details
4376-18-5 molecular structure
click picture or here to close

2-(methoxycarbonyl)benzoic acid

ChemBase ID: 150220
Molecular Formular: C9H8O4
Molecular Mass: 180.15742
Monoisotopic Mass: 180.04225874
SMILES and InChIs

SMILES:
COC(=O)c1ccccc1C(=O)O
Canonical SMILES:
COC(=O)c1ccccc1C(=O)O
InChI:
InChI=1S/C9H8O4/c1-13-9(12)7-5-3-2-4-6(7)8(10)11/h2-5H,1H3,(H,10,11)
InChIKey:
FNJSWIPFHMKRAT-UHFFFAOYSA-N

Cite this record

CBID:150220 http://www.chembase.cn/molecule-150220.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(methoxycarbonyl)benzoic acid
IUPAC Traditional name
methyl hydrogen phthalate
Synonyms
2-(Methoxycarbonyl)benzoic acid
Monomethyl phthalate
mono-Methyl phthalate
1,2-Benzenedicarboxylic Acid 1-Methyl Ester
Phthalic Acid Methyl Ester
Phthalic Acid Monomethyl Ester
2-(1-Methoxycarbonyl)benzoic Acid
Methyl 2-Carboxybenzoate
Methyl Hydrogen Phthalate
Methyl Phthalate
MMP
NSC 8281
Monomethyl Phthalate
Benzene-1,2-dicarboxylic acid monomethyl ester
Methyl hydrogen phthalate
单甲基邻苯二甲酸酯
邻苯二甲酸单甲酯
邻苯二甲酸氢甲酯
CAS Number
4376-18-5
EC Number
224-476-6
MDL Number
MFCD00002466
Beilstein Number
2048766
PubChem SID
24859094
24862811
162244381
PubChem CID
20392

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.0856395  H Acceptors
H Donor LogD (pH = 5.5) -0.74962264 
LogD (pH = 7.4) -1.8291929  Log P 1.6343057 
Molar Refractivity 45.3395 cm3 Polarizability 17.141464 Å3
Polar Surface Area 63.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
76-78°C expand Show data source
81-84°C expand Show data source
82-84 °C(lit.) expand Show data source
Storage Condition
Refrigerator 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
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
26-36/37 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
98% expand Show data source
Grade
analytical standard, for environmental analysis expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
2-(HO2C)C6H4CO2CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 317640 external link
Packaging
25, 100 g in glass bottle
Toronto Research Chemicals - M566540 external link
Phthalate Ester metabolite, linked to precocious puberty.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Engel, S., et al.: NeuroToxicol., 30, 522 (2009)
  • • Blair, J., et al.: Environ., Sci., Technol., 43, 6262 (2009)
  • • Xu, Z., et al.: Environ. Sci. Technol., 44, 3130 (2009)
  • • Clewell, R., et al.: Toxicol. in Vitro, 24, 327 (2009)
  • • Undergoes a modified Curtius rearrangement via a mixed anhydride. The resulting isocyanate has been cyclized with, e.g. alanine to give chiral quinazoline-2,4-dione derivatives: Heterocycles, 36, 1305 (1993):
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle