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Benzocaine

CAS: 94-09-7 | C9H11NO2

2D Structure

3D Structure

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Basic Information

CAS Registry Number: 94-09-7
Molecular Formula: C9H11NO2
Molecular Weight: 165.19199999999998 g/mol

Names and Synonyms:

Benzocaine
Benzoic acid, 4-amino-, ethyl ester
Benzoic acid, p-amino-, ethyl ester
p-Aminobenzoic acid ethyl ester
Anaesthesin
Anesthesin
Anesthesine
Anesthone
Benzocaine
Ethyl p-aminobenzoate
Ethyl 4-aminobenzoate
Keloform
Norcain
Norcaine
Orthesin
Parathesin
p-Ethoxycarboxylic aniline
Amben ethyl ester
Ethyl p-aminophenylcarboxylate
p-Carbethoxyaniline
4-Aminobenzoic acid ethyl ester
4-Carbethoxyaniline
p-(Ethoxycarbonyl)aniline
Ethyl aminobenzoate
4-(Ethoxycarbonyl)aniline
Anestezin
Parathesine
Identhesin
Anaesthan-syngala
Solu H
Ora-jel
Anaesthin
Ethoform
Ethyl p-aminobenzenecarboxylate
(p-(Ethoxycarbonyl)phenylamine
4-(Ethoxycarbonyl)phenylamine
Slim Mint Gum
Diet Ayds
Americaine
Orabase-B
Baby Anbesol
Aethoform
NSC 41531
NSC 4688
Benzoak
Gingicaine
Anbesol
Et-PABA

Identifiers:

SMILES:
CCOC(=O)c1ccc(N)cc1
InChI:
InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3

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.

External Resources

All Properties

Comprehensive physical and chemical properties

Physical Properties

Property Value Source
molecular_mass 165.19 g/mol Legacy Database
cas-boiling-point 310 °C None Legacy Database
cas-canonical-smile O=C(OCC)C1=CC=C(N)C=C1 None Legacy Database
cas-inchi InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3 None Legacy Database
cas-inchi-key InChIKey=BLFLLBZGZJTVJG-UHFFFAOYSA-N None Legacy Database
cas-melting-point 92 °C None Legacy Database
cas-name Benzocaine None Legacy Database
LogP 1.4455 RDKit

Molecular

Property Value Source
Molecular Weight 165.19199999999998 g/mol RDKit

Exact

Property Value Source
Exact Molecular Weight 165.078978592 g/mol RDKit

Heavy

Property Value Source
Heavy Atom Count 12 count RDKit

Hydrogen

Property Value Source
Hydrogen Bond Acceptors 3 count RDKit
Hydrogen Bond Donors 1 count RDKit

Rotatable

Property Value Source
Rotatable Bonds 2 count RDKit

Aromatic

Property Value Source
Aromatic Ring Count 1 count RDKit

Topological

Property Value Source
Topological Polar Surface Area 52.32 Ų RDKit

Molar

Property Value Source
Molar Refractivity 46.81090000000002 RDKit

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