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4-Aminobenzoic Acid
CAS: 150-13-0 | C7H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
150-13-0
Molecular Formula:
C7H7NO2
Molecular Weight:
137.138 g/mol
Names and Synonyms:
4-Aminobenzoic Acid
para-Aminobenzoates
p-Aminobenzenecarboxylic acid
4-Aminobenzenecarboxylic acid
Actipol
4-Carboxyphenylamine
NSC 7627
Bacterial vitamin H1
Anticantic vitamin
Antichromotrichia factor
Sunbrella
Aniline-4-carboxylic acid
Romavit
Pabamine
Pabafilm
Pabacyd
Hachemina
PAB
4-Carboxyaniline
p-Carboxyphenylamine
Paranate
p-Carboxyaniline
Vitamin H'
Vitamin BX
Trichochromogenic factor
Paraminol
PABA
Anti-Chromotrichia factor
Chromotrichia factor
Anticanitic vitamin
p-Aminobenzoic acid
Amben
4-Aminobenzoic acid
Benzoic acid, p-amino-
Benzoic acid, 4-amino-
Identifiers:
SMILES:
Nc1ccc(C(=O)O)cc1
InChI:
InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
Shift (ppm) | Multiplicity | Integration | Assignment |
---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
Shift (ppm) | DEPT | Assignment |
---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Physical Properties
Property | Value | Source |
---|---|---|
molecular_mass | 137.14 g/mol | Legacy Database |
wikipedia_url | https://en.wikipedia.org/wiki/4-Aminobenzoic_acid None | Legacy Database |
cas-boiling-point | 200 °C @ Press: 10 Torr None | Legacy Database |
cas-canonical-smile | O=C(O)C1=CC=C(N)C=C1 None | Legacy Database |
cas-inchi | InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10) None | Legacy Database |
cas-inchi-key | InChIKey=ALYNCZNDIQEVRV-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | 188.5 °C None | Legacy Database |
cas-name | 4-Aminobenzoic acid None | Legacy Database |
wikipedia-name | 4-Aminobenzoic acid None | Legacy Database |
LogP | 0.9670000000000001 | RDKit |
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 137.138 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 137.047678464 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 10 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 2 count | RDKit |
Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 1 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 1 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 37.81370000000001 | RDKit |