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861306-04-9 molecular structure
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3-amino-2-methoxybenzoic acid

ChemBase ID: 141560
Molecular Formular: C8H9NO3
Molecular Mass: 167.16196
Monoisotopic Mass: 167.05824315
SMILES and InChIs

SMILES:
COc1c(cccc1N)C(=O)O
Canonical SMILES:
COc1c(N)cccc1C(=O)O
InChI:
InChI=1S/C8H9NO3/c1-12-7-5(8(10)11)3-2-4-6(7)9/h2-4H,9H2,1H3,(H,10,11)
InChIKey:
ZBQFWVIYNLHFMO-UHFFFAOYSA-N

Cite this record

CBID:141560 http://www.chembase.cn/molecule-141560.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-2-methoxybenzoic acid
IUPAC Traditional name
3-amino-2-methoxybenzoic acid
Synonyms
3-Amino-2-methoxybenzoic acid
3-氨基-2-甲氧基苯甲酸
CAS Number
861306-04-9
MDL Number
MFCD09701221
PubChem SID
162235794
PubChem CID
19849158

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
691429 external link Add to cart Please log in.
Data Source Data ID
PubChem 19849158 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.5582523  H Acceptors
H Donor LogD (pH = 5.5) -0.47806117 
LogD (pH = 7.4) -2.2257009  Log P 0.33012837 
Molar Refractivity 44.4778 cm3 Polarizability 16.358446 Å3
Polar Surface Area 72.55 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
98-102 °C expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
96% expand Show data source
Empirical Formula (Hill Notation)
C8H9NO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 691429 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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