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1679-64-7 molecular structure
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4-(methoxycarbonyl)benzoic acid

ChemBase ID: 21916
Molecular Formular: C9H8O4
Molecular Mass: 180.15742
Monoisotopic Mass: 180.04225874
SMILES and InChIs

SMILES:
C(=O)(c1ccc(C(=O)OC)cc1)O
Canonical SMILES:
COC(=O)c1ccc(cc1)C(=O)O
InChI:
InChI=1S/C9H8O4/c1-13-9(12)7-4-2-6(3-5-7)8(10)11/h2-5H,1H3,(H,10,11)
InChIKey:
REIDAMBAPLIATC-UHFFFAOYSA-N

Cite this record

CBID:21916 http://www.chembase.cn/molecule-21916.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(methoxycarbonyl)benzoic acid
IUPAC Traditional name
methyl terephthalate
Synonyms
mono-Methyl terephthalate
Mono-Methyl terephthalate
4-(Methoxycarbonyl)benzoic acid
mono-Methyl terephthalate
Methyl 4-carboxybenzoate
Terephthalic acid monomethyl ester
Methyl hydrogen terephthalate
对苯二甲酸单甲酯
CAS Number
1679-64-7
EC Number
216-849-7
MDL Number
MFCD00002557
Beilstein Number
1911082
PubChem SID
24888677
160985223
24859733
PubChem CID
15513

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.615955  H Acceptors
H Donor LogD (pH = 5.5) -0.2456583 
LogD (pH = 7.4) -1.7030994  Log P 1.6343057 
Molar Refractivity 45.3395 cm3 Polarizability 17.139103 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)
Melting Point
220-223 °C expand Show data source
220-223 °C(lit.) expand Show data source
220-223°C expand Show data source
220-223°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant 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
26-37-60 expand Show data source
TSCA Listed
false expand Show data source
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
≥97.0% (T) expand Show data source
97% expand Show data source
98% expand Show data source
99+% expand Show data source
Grade
purum expand Show data source
Linear Formula
4-(HO2C)C6H4CO2CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 328383 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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