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Phenyl Chlorothionoformate
CAS: 1005-56-7 | C7H5ClOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1005-56-7
Molecular Formula:
C7H5ClOS
Molecular Mass:
172.64 g/mol
Names and Synonyms:
Phenyl Chlorothionoformate
Carbonochloridothioic acid, O-phenyl ester
Formic acid, chlorothio-, O-phenyl ester
O-Phenyl chlorothioformate
Phenoxythiocarbonyl chloride
Phenyl chlorothionocarbonate
Phenyl thiochloroformate
Phenyl chlorothionoformate
O-Phenyl carbonochloridothioate
O-Phenyl chlorothionoformate
Phenyl chlorothiocarbonate
Phenyl thionochloroformate
NSC 99103
Phenyl thioxochloroformate
O-Phenyl chlorothiocarbonate
Phenyl chloromethanethioate
Identifiers:
SMILES:
S=C(Cl)Oc1ccccc1
InChI:
InChI=1S/C7H5ClOS/c8-7(10)9-6-4-2-1-3-5-6/h1-5H
Key Properties
Boiling Point
100 °C @ Press: 15 Torr
CAS Common Chemistry
Melting Point
51 °C
CAS Common Chemistry
Density
1.28 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 | 172.64 g/mol | CAS Common Chemistry |
| 172.63600000000002 g/mol | RDKit | |
| 171.97496346 g/mol | RDKit | |
| Density | 1.28 g/cm³ | CAS Common Chemistry |
| 1.283 g/cm3 @ Temp: 15 °C | CAS Common Chemistry | |
| Boiling Point | 100 °C @ Press: 15 Torr | CAS Common Chemistry |
| Canonical SMILES | S=C(Cl)OC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5ClOS/c8-7(10)9-6-4-2-1-3-5-6/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=KOSYAAIZOGNATQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 51 °C | CAS Common Chemistry |
| Name | Phenyl chlorothionoformate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 2.5891 | RDKit |
| Molar Refractivity | 45.521000000000015 | RDKit |
