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6470-17-3 molecular structure
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5-amino-2-methoxybenzene-1-sulfonic acid

ChemBase ID: 145599
Molecular Formular: C7H9NO4S
Molecular Mass: 203.21566
Monoisotopic Mass: 203.02522877
SMILES and InChIs

SMILES:
COc1ccc(cc1S(=O)(=O)O)N
Canonical SMILES:
COc1ccc(cc1S(=O)(=O)O)N
InChI:
InChI=1S/C7H9NO4S/c1-12-6-3-2-5(8)4-7(6)13(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)
InChIKey:
JXZGTFLJFKLVAX-UHFFFAOYSA-N

Cite this record

CBID:145599 http://www.chembase.cn/molecule-145599.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-amino-2-methoxybenzene-1-sulfonic acid
IUPAC Traditional name
5-amino-2-methoxybenzenesulfonic acid
Synonyms
p-Anisidine-3-sulfonic acid
5-Amino-2-methoxybenzenesulfonic acid
5-amino-2-methoxybenzene-1-sulfonic acid
对氨基苯甲醚-3-磺酸
5-氨基-2-甲氧基苯磺酸
CAS Number
6470-17-3
EC Number
229-291-4
MDL Number
MFCD00035760
PubChem SID
24878411
162239804
PubChem CID
80945

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 80945 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -3.5296605  H Acceptors
H Donor LogD (pH = 5.5) -1.386842 
LogD (pH = 7.4) -2.1778922  Log P -0.053940814 
Molar Refractivity 47.8441 cm3 Polarizability 18.680834 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
314-318 °C(lit.) expand Show data source
Hydrophobicity(logP)
-1.783 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
1759 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314 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 1759 8/PG 2 expand Show data source
Purity
95% expand Show data source
97% expand Show data source
Linear Formula
CH3OC6H3(NH2)SO3H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 539600 external link
Packaging
100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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