Basic information
- CAS
2206-43-1- Standard SMILES
COc1ccc(C(=O)O)cc1C(=O)O- InChIKey
JIICYHFLIOGGHE-UHFFFAOYSA-N- Molecular formula
- C9H8O5
- Average molar mass
- 196.16 g/mol
- Monoisotopic mass
- 196.03717335
Names & identifiers
- Preferred name
- 4-Methoxyisophthalic acid
- IUPAC
- 4-methoxybenzene-1,3-dicarboxylic acid
- English name
- 4-Methoxyisophthalic acid
- Molecular formula
- C9H8O5
- Molecular weight
- 196.16
Names & synonyms
4-Methoxyisophthalic acidEINECS 218-618-6DTXSID70176549NSC 20694RefChem:524782DTXCID3099040218-618-62206-43-14-methoxybenzene-1,3-dicarboxylic acidMFCD062084221,3-Benzenedicarboxylic acid, 4-methoxy-NSC-20694
Show more names
Room 4-methoxy-acidp-MethoxySophthalicAcidPicotamide EP Impurity A4-Methoxy Sophthalic AcidPicotamide impurity A CRSp-Methoxyisophthalic Acid5-METHOXY-ISOPHATHALIC ACID4-METHOXYISOPHTHALIC ACID 98%5-METHOXY-1,3 DICARBOXYLIC ACID
UNII-444QLG5YMS444QLG5YMSSCHEMBL901309NSC20694AKOS0051465514-methoxy-1,3-benzenedicarboxylic acidCS-0018887W12599
Database identifiers
- CAS
2206-43-1- PubChem CID
- 75152
- DTXSID
DTXSID70176549- UNII
- 444QLG5YMS
- EC Number
- 218-618-6
- Nikkaji
- J299.158F
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 83.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 237
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Melting point
- 275 · 275-280 °C(lit.)
- Boiling point
- 271 °C · 271 °C
- Density
- 1.416 · 1.416±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 3.72 · 3.72±0.10(Predicted)
- Appearance
- White to off-white Solid
- InChI
- InChI=1S/C9H8O5/c1-14-7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)
- InChIKey
- JIICYHFLIOGGHE-UHFFFAOYSA-N
- SMILES
- C1(C(O)=O)=CC=C(OC)C(C(O)=O)=C1
- CAS DataBase Reference
- 2206 · 2206-43-1(CAS DataBase Reference)
- FDA UNII
- 444 QLG5YMS · 444QLG5YMS
- UNSPSC Code
- 41116107 · 41116107
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 100% (3 of 3) of all reports.
Not Classified
Aggregated GHS information provided per 3 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory InformationREACH registered substance: 4-methoxyisophthalic acid (EC: 218-618-6)
Hazard Classes and CategoriesNot Classified
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- Storage Class
- 13 - Non Combustible Solids
- REACH Registrations
- Active
Chemistry & industry
Applications
UsesPicotamide impurity A EP Reference standard, intended for use in laboratory tests only as specifically prescribed in the European Pharmacopoeia.
General Description4-Methoxyisophthalic acid can be prepared by employing the following as a starting material:its dimethyl analogp-cresol4-methoxy-m-xylene3-methyl-4-methoxybenzyl chloride
Upstream & downstream products
Upstream raw materials
Suppliers80 total
南京凯美西化工有限公司02558748998 18951874644 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]
上海腾准生物科技有限公司19821570922 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
Related reactions
4 records
Compound notes
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