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Molecule
Benzyl Chloroformate
CAS: 501-53-1 · C8H7ClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 501-53-1
- Molecular Formula
- C8H7ClO2
- Molecular Mass
- 170.59 g/mol
Identifiers
CAS Registry Number
501-53-1
SMILES
O=C(Cl)OCc1ccccc1
InChI Key
HSDAJNMJOMSNEV-UHFFFAOYSA-N
InChI
InChI=1S/C8H7ClO2/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2
Names and Synonyms
- Benzyl Chloroformate Common Name
- Benzyl chlorocarbonate Synonym
- Phenylmethyl chloroformate Synonym
- NSC 83466 Synonym
- Benzyl chloridocarbonate Synonym
- Benzyloxyformyl chloride Synonym
- Carbonochloridic acid, phenylmethyl ester Synonym
- Formic acid, chloro-, benzyl ester Synonym
- Benzyl chloroformate Synonym
- (Benzyloxy)carbonyl chloride Synonym
- Carbobenzoxy chloride Synonym
- Carbobenzyloxy chloride Synonym
- Chloroformic acid benzyl ester Synonym
- Benzyl carbonochloridate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.59 g/mol | CAS Common Chemistry |
| 170.59500000000003 g/mol | RDKit | |
| 170.595 g/mol | RDKit | |
| 170.592 g/mol | chempirical lib | |
| Density | 1.22 g/cm³ | CAS Common Chemistry |
| 1.2166 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Benzyl_chloroformate | 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 |
| 2.562 | RDKit | |
| Molar Refractivity | 42.48000000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 170.013457144 g/mol | RDKit |
| Boiling Point | 152 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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
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Quick conversion
MW = 170.59 g/mol; density = 1.220 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7ClO2.
