Basic information
- CAS
16807-37-7- Standard SMILES
COc1ccc(S)c(C(=O)O)c1- InChIKey
XGRXETKKISMBSZ-UHFFFAOYSA-N- Molecular formula
- C8H8O3S
- Average molar mass
- 184.21 g/mol
- Monoisotopic mass
- 184.01941529
Names & identifiers
- Preferred name
- 5-Methoxy-2-sulfanylbenzoic acid
- IUPAC
- 5-methoxy-2-sulfanylbenzoic acid
- English name
- 2-Mercapto-5-methoxybenzoic acid
- Molecular formula
- C8H8O3S
- Molecular weight
- 184.21
Names & synonyms
16807-37-72-MERCAPTO-5-METHOXYBENZOIC ACID5-Methoxy-2-sulfanylbenzoic acid5-Methoxythiosalicylic acid2-Mercapto-5-methoxybenzoic Acid (90%)2-Mercapto-5-methoxybenzoic Acid (90per cent)6-Mercapto-m-anisic Acidm-Anisic acid, 6-mercapto-Benzoic acid,2-mercapto-5-methoxy-NSC372684Benzoic acid, 2-mercapto-5-methoxy-NSC 372684
Show more names
SCHEMBL3175661DTXSID90321276XGRXETKKISMBSZ-UHFFFAOYSA-N5-Methoxy-2-sulfanylbenzoic acid #MFCD09261024AKOS006331995NSC-372684SY495307
Database identifiers
- CAS
16807-37-7- PubChem CID
- 341152
- DTXSID
DTXSID90321276- Nikkaji
- J99.480D
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 47.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 172
Physicochemical properties
- Melting point
- 292 · 292-294°C (dec.)
- Boiling point
- 349.8 · 349.8±27.0 °C(Predicted)
- Density
- 1.329 · 1.329±0.06 g/cm3(Predicted)
- storage temp.
- Hygroscopic, Refrigerator, under inert atmosphere
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 3.42 · 3.42±0.36(Predicted)
- color
- Pale Yellow
Chemistry & industry
Applications
UsesA benzothiophene having antiallergic activity.
Suppliers8 total
凯试(上海)科技有限公司021-50135380 · [email protected]
上海陶素生化科技有限公司021-33632979 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
艾吉析科技（上海）有限公司17721401538;17717235263 17721401538 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
珠海奥博凯生物医药技术有限公司400-0628126 · [email protected]
Related reactions
1 records
Compound notes
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