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99-05-8 molecular structure
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3-aminobenzoic acid

ChemBase ID: 1819
Molecular Formular: C7H7NO2
Molecular Mass: 137.13598
Monoisotopic Mass: 137.04767847
SMILES and InChIs

SMILES:
Nc1cccc(c1)C(=O)O
Canonical SMILES:
Nc1cccc(c1)C(=O)O
InChI:
InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)
InChIKey:
XFDUHJPVQKIXHO-UHFFFAOYSA-N

Cite this record

CBID:1819 http://www.chembase.cn/molecule-1819.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-aminobenzoic acid
IUPAC Traditional name
gabaculine
Synonyms
meta-Aminobenzoic acid
m-Aminobenzoic acid
3-carboxyaniline
m-carboxyaniline
MABA
3-Aminobenzoic acid
m-AMINOBENZOIC ACID
Gabaculine
3-Aminobenzoic acid
3-Aminobenzoic acid
3-氨基苯甲酸
CAS Number
99-05-8
87980-11-8
EC Number
202-724-4
MDL Number
MFCD00007795
Beilstein Number
471603
Merck Index
14421
PubChem SID
160965274
46506914
24847793
24845983
PubChem CID
7419
CHEBI ID
42682
CHEMBL
307782
Chemspider ID
7141
DrugBank ID
DB02054
Wikipedia Title
3-Aminobenzoic_acid

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 4.8108335  H Acceptors
H Donor LogD (pH = 5.5) -0.011864637 
LogD (pH = 7.4) -1.780508  Log P 0.63081527 
Molar Refractivity 38.0146 cm3 Polarizability 13.808975 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 0.93  LOG S -1.33 
Solubility (Water) 6.36e+00 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
White to yellowish-red crystalline powder expand Show data source
Melting Point
172-179°C expand Show data source
172-180°C expand Show data source
174-178 °C expand Show data source
178-180 °C(lit.) expand Show data source
178-180°C expand Show data source
178-80 °C expand Show data source
Flash Point
150 °C expand Show data source
150°C expand Show data source
302 °F expand Show data source
Density
1.506 expand Show data source
1.51 expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Light Sensitive/Air Sensitive/Store under Argon expand Show data source
RTECS
DG1225000 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
2 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
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-H315-H319-H335 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
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
≥97.0% (NT) expand Show data source
95+% expand Show data source
97% expand Show data source
98% 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
H2NC6H4CO2H expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals DrugBank DrugBank Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02103208 external link
Crystalline
Intermediate for azo dyes, pharmaceuticals, and X-ray contrast media.
MP Biomedicals - 05207461 external link
MP Biomedicals Rare Chemical collection
DrugBank - DB02054 external link
Drug information: experimental
Sigma Aldrich - 127671 external link
Packaging
25, 100, 500 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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