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15151-51-6 molecular structure
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3-carboxyanilinium chloride

ChemBase ID: 302083
Molecular Formular: C7H7ClNO2
Molecular Mass: 172.58898
Monoisotopic Mass: 172.01653115
SMILES and InChIs

SMILES:
c1cc(cc(c1)[NH2+])C(=O)O.[Cl-]
Canonical SMILES:
OC(=O)c1cccc(c1)[NH2+].[Cl-]
InChI:
InChI=1S/C7H7NO2.ClH/c8-6-3-1-2-5(4-6)7(9)10;/h1-4H,8H2,(H,9,10);1H
InChIKey:
PTTMMENRLMBXGK-UHFFFAOYSA-N

Cite this record

CBID:302083 http://www.chembase.cn/molecule-302083.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-carboxyanilinium chloride
IUPAC Traditional name
3-carboxyanilinium chloride
Synonyms
3-Aminobenzoic acid hydrochloride
3-氨基苯甲酸 盐酸盐
CAS Number
15151-51-6
EC Number
239-212-5
MDL Number
MFCD00012973
Beilstein Number
3695285

DATA SOURCES

DATA SOURCES

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Data Source Data ID
Alfa Aesar L08407 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
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 48.2454 cm3 Polarizability 14.09846 Å3
Polar Surface Area 64.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
ca 286°C dec. expand Show data source
Storage Warning
Light Sensitive expand Show data source
RTECS
DG1225000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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