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4389-45-1 molecular structure
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2-amino-3-methylbenzoic acid

ChemBase ID: 10608
Molecular Formular: C8H9NO2
Molecular Mass: 151.16256
Monoisotopic Mass: 151.06332853
SMILES and InChIs

SMILES:
c1cc(c(c(c1)C(=O)O)N)C
Canonical SMILES:
OC(=O)c1cccc(c1N)C
InChI:
InChI=1S/C8H9NO2/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)
InChIKey:
WNAJXPYVTFYEST-UHFFFAOYSA-N

Cite this record

CBID:10608 http://www.chembase.cn/molecule-10608.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-3-methylbenzoic acid
IUPAC Traditional name
2-amino-3-methylbenzoic acid
Synonyms
3-Methylanthranilic acid
2-Amino-3-methylbenzoic acid 98%
2-Amino-3-methylbenzoic acid
2-AMINO-M-TOLUIC ACID
2-Amino-3-methylbenzoic acid
2-Amino-m-toluic acid
3-甲基邻氨基苯甲酸
2-氨基-3-甲基苯甲酸
CAS Number
4389-45-1
EC Number
224-505-2
MDL Number
MFCD00007745
Beilstein Number
2359694
PubChem SID
24891068
160973915
24846171
PubChem CID
78101

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.865867  H Acceptors
H Donor LogD (pH = 5.5) 1.124208 
LogD (pH = 7.4) -0.63310707  Log P 1.9653242 
Molar Refractivity 43.0558 cm3 Polarizability 15.569239 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
174°C expand Show data source
174-177 °C expand Show data source
174-177 °C(lit.) expand Show data source
174-177°C expand Show data source
176 - 178°C expand Show data source
176-178°C expand Show data source
Hydrophobicity(logP)
1.657 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
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
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥99.0% (T) expand Show data source
95% expand Show data source
97% expand Show data source
98% expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Linear Formula
H2NC6H3(CH3)CO2H expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05202077 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals - 02199557 external link
Tan powder.
E.C. number: 224-505-2
Sigma Aldrich - A62205 external link
Packaging
25 g in poly bottle
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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