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3-Chlorobenzaldehyde
CAS: 587-04-2 | C7H5ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
587-04-2
Molecular Formula:
C7H5ClO
Molecular Weight:
140.569 g/mol
Names and Synonyms:
3-Chlorobenzaldehyde
3-Chlorophenylcarboxaldehyde
NSC 60107
m-Chlorobenzenecarboxaldehyde
m-Chlorobenzaldehyde
3-Chlorobenzaldehyde
Benzaldehyde, m-chloro-
Benzaldehyde, 3-chloro-
Identifiers:
SMILES:
O=Cc1cccc(Cl)c1
InChI:
InChI=1S/C7H5ClO/c8-7-3-1-2-6(4-7)5-9/h1-5H
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 |
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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
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 140.569 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 140.00289246 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 9 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 1 count | RDKit |
Hydrogen Bond Donors | 0 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 | 17.07 Ų | RDKit |
Physical Properties
Property | Value | Source |
---|---|---|
LogP | 2.1525 | RDKit |
cas-boiling-point | 213.5 °C None | Legacy Database |
molecular_mass | 140.57 g/mol | Legacy Database |
cas-canonical-smile | O=CC=1C=CC=C(Cl)C1 None | Legacy Database |
cas-inchi | InChI=1S/C7H5ClO/c8-7-3-1-2-6(4-7)5-9/h1-5H None | Legacy Database |
cas-inchi-key | InChIKey=SRWILAKSARHZPR-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | 17.5 °C None | Legacy Database |
cas-name | 3-Chlorobenzaldehyde None | Legacy Database |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 36.83950000000001 | RDKit |