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Benzyl Chloroformate
CAS: 501-53-1 | C8H7ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
501-53-1
Molecular Formula:
C8H7ClO2
Molecular Mass:
170.59 g/mol
Names and Synonyms:
Benzyl Chloroformate
Benzyl chlorocarbonate
Phenylmethyl chloroformate
NSC 83466
Benzyl chloridocarbonate
Benzyloxyformyl chloride
Carbonochloridic acid, phenylmethyl ester
Formic acid, chloro-, benzyl ester
Benzyl chloroformate
(Benzyloxy)carbonyl chloride
Carbobenzoxy chloride
Carbobenzyloxy chloride
Chloroformic acid benzyl ester
Benzyl carbonochloridate
Identifiers:
SMILES:
O=C(Cl)OCc1ccccc1
InChI:
InChI=1S/C8H7ClO2/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2
Key Properties
Boiling Point
152 °C @ Press: 760 Torr
CAS Common Chemistry
Density
1.22 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.59 g/mol | CAS Common Chemistry |
| 170.59500000000003 g/mol | RDKit | |
| 170.013457144 g/mol | RDKit | |
| Density | 1.22 g/cm³ | CAS Common Chemistry |
| 1.2166 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Benzyl_chloroformate | CAS Common Chemistry |
| Boiling Point | 152 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)OCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7ClO2/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HSDAJNMJOMSNEV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzyl chloroformate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.5620000000000003 | RDKit |
| Molar Refractivity | 42.48000000000002 | RDKit |
