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Molecule
3,4-Dichlorobenzenemethanol
CAS: 1805-32-9 · C7H6Cl2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1805-32-9
- Molecular Formula
- C7H6Cl2O
- Molecular Mass
- 177.03 g/mol
Identifiers
CAS Registry Number
1805-32-9
SMILES
OCc1ccc(Cl)c(Cl)c1
InChI Key
FVJIUQSKXOYFKG-UHFFFAOYSA-N
InChI
InChI=1S/C7H6Cl2O/c8-6-2-1-5(4-10)3-7(6)9/h1-3,10H,4H2
Names and Synonyms
- 3,4-Dichlorobenzenemethanol Synonym
- Benzenemethanol, 3,4-dichloro- Synonym
- Benzyl alcohol, 3,4-dichloro- Synonym
- 3,4-Dichlorobenzenemethanol Synonym
- 3,4-Dichlorobenzyl alcohol Synonym
- (3,4-Dichlorophenyl)methanol Synonym
- NSC 26136 Synonym
- NSC 407829 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 177.03 g/mol | CAS Common Chemistry |
| 177.024 g/mol | chempirical lib | |
| Boiling Point | 149.5 °C | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=C(C=C1Cl)CO | CAS Common Chemistry |
| InChI | InChI=1S/C7H6Cl2O/c8-6-2-1-5(4-10)3-7(6)9/h1-3,10H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FVJIUQSKXOYFKG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 36 °C | CAS Common Chemistry |
| Name | 3,4-Dichlorobenzenemethanol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.4857000000000005 | RDKit |
| 2.4857 | RDKit | |
| 2.5 | chempirical lib | |
| Molar Refractivity | 42.38480000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 175.979570172 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
100
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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.
External Resources
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MW = 177.03 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6Cl2O.
