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Molecule
Phenylmethyl N-(4-Bromo-3-Fluorophenyl)Carbamate
CAS: 510729-01-8 · C14H11BrFNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 510729-01-8
- Molecular Formula
- C14H11BrFNO2
- Molecular Mass
- 324.15 g/mol
Identifiers
CAS Registry Number
510729-01-8
SMILES
OC(=Nc1ccc(Br)c(F)c1)OCc1ccccc1
InChI Key
UPTMRBYILBFUPA-UHFFFAOYSA-N
InChI
InChI=1S/C14H11BrFNO2/c15-12-7-6-11(8-13(12)16)17-14(18)19-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,17,18)
Names and Synonyms
- Phenylmethyl N-(4-Bromo-3-Fluorophenyl)Carbamate Common Name
- Carbamic acid, N-(4-bromo-3-fluorophenyl)-, phenylmethyl ester Synonym
- Carbamic acid, (4-bromo-3-fluorophenyl)-, phenylmethyl ester Synonym
- Phenylmethyl N-(4-bromo-3-fluorophenyl)carbamate Synonym
- (4-Bromo-3-fluorophenyl)carbamic acid benzyl ester Synonym
- Benzyl (4-bromo-3-fluorophenyl)carbamate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 324.15 g/mol | CAS Common Chemistry |
| 324.149 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)NC2=CC=C(Br)C(F)=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H11BrFNO2/c15-12-7-6-11(8-13(12)16)17-14(18)19-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=UPTMRBYILBFUPA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Phenylmethyl N-(4-bromo-3-fluorophenyl)carbamate | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 41.82000000000001 Ų | RDKit |
| 41.82 Ų | RDKit | |
| LogP | 4.350500000000003 | RDKit |
| 4.3505 | RDKit | |
| Molar Refractivity | 75.05480000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 322.99571891200003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 324.15 g/mol. Edit any field — others recompute live.
