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98-42-0 molecular structure
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3-amino-4-methoxybenzene-1-sulfonic acid

ChemBase ID: 151230
Molecular Formular: C7H9NO4S
Molecular Mass: 203.21566
Monoisotopic Mass: 203.02522877
SMILES and InChIs

SMILES:
COc1ccc(cc1N)S(=O)(=O)O
Canonical SMILES:
COc1ccc(cc1N)S(=O)(=O)O
InChI:
InChI=1S/C7H9NO4S/c1-12-7-3-2-5(4-6(7)8)13(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)
InChIKey:
FLIOATBXVNLPLK-UHFFFAOYSA-N

Cite this record

CBID:151230 http://www.chembase.cn/molecule-151230.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-4-methoxybenzene-1-sulfonic acid
IUPAC Traditional name
3-amino-4-methoxybenzenesulfonic acid
Synonyms
4-Methoxymetanilic acid
3-Amino-4-methoxybenzenesulfonic acid
3-Amino-4-methoxybenzenesulfonic acid
邻氨基苯甲醚-4-磺酸
3-氨基-4-甲氧基苯磺酸
CAS Number
98-42-0
EC Number
202-667-5
MDL Number
MFCD00035759
PubChem SID
162245386
24849653
PubChem CID
66821

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 66821 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -3.4749167  H Acceptors
H Donor LogD (pH = 5.5) -1.9522564 
LogD (pH = 7.4) -2.2044373  Log P -0.054162912 
Molar Refractivity 47.8441 cm3 Polarizability 18.67973 Å3
Polar Surface Area 89.62 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
305 °C (dec.)(lit.) expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
2585 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
1 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
34-43 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314-H317 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2585 8/PG 3 expand Show data source
Purity
98% expand Show data source
Linear Formula
H2NC6H3(OCH3)SO3H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 157031 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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