3-Chlorobenzaldehyde CAS#: 587-04-2; ChemWhat Code: 795659
Identification
Product Name | 3-Chlorobenzaldehyde |
IUPAC Name | 3-chlorobenzaldehyde |
Molecular Structure | |
CAS Registry Number | 587-04-2 |
MDL Number | MFCD00003350 |
Beilstein Registry Number | 507098 |
Synonyms | 3-Chlorobenzaldehyde, m-Chlorobenzaldehyde |
Molecular Formula | C7H5ClO |
Molecular Weight | 140.569 |
InChI | InChI=1S/C7H5ClO/c8-7-3-1-2-6(4-7)5-9/h1-5H |
InChI Key | SRWILAKSARHZPR-UHFFFAOYSA-N |
Canonical SMILES | C1=CC(=CC(=C1)Cl)C=O |
Physical Data
Appearance | White solid or Colorless liquid |
Melting Point,°C | 9 – 12 °C – lit. |
Flash Point,°C | 88 °C – closed cup |
Boiling Point, °C | Pressure (Boiling Point), Torr |
211 – 213 | 760 |
102 – 104 | 15 |
92 – 95 | 10 |
100 – 102 | 20 |
65 – 67 | 2 |
84 – 86 | 8 |
93 – 96 | 15 |
Refractive Index | Wavelength (Refractive Index), nm | Temperature (Refractive Index), °C |
1.5624 | 589 | 25 |
1.5591 | 656.3 | 20.2 |
1.5818 | 486.1 | 20.2 |
Density, g·cm-3 | Reference Temperature, °C | Measurement Temperature, °C |
1.241 | 4 | 20.2 |
1.2356 | 4 | 20 |
Description (Association (MCS)) | Solvent (Association (MCS)) | Temperature (Association (MCS)), °C | Partner (Association (MCS)) |
Stability constant of the complex with … | acetic acid, H2O | 14.85 – 44.85 | hexamethylenetetramine-bromine |
Spectra
Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz |
Chemical shifts, Spectrum | 1H | chloroform-d1 | 500 |
Spectrum | 1H | 1,2-dichloro-benzene | 400 |
Chemical shifts, Spectrum | 13C | chloroform-d1 | 125 |
Chemical shifts, Spectrum | 13C | chloroform-d1 | 126 |
Description (IR Spectroscopy) | Solvent (IR Spectroscopy) | Original Text (IR Spectroscopy) | Comment (IR Spectroscopy) |
Bands | neat liquid | IR (neat): 2823, 2728, 1697 cm-1 | 2823, 2728, 1697 |
Bands | KBr | 3074 – 214 1/cm |
Description (UV/VIS Spectroscopy) | Solvent (UV/VIS Spectroscopy) | Absorption Maxima (UV/VIS), nm | Ext./Abs. Coefficient, l·mol-1cm-1 |
Absorption maxima | methanol | 288, 243, 206 | 794, 6761, 21878 |
Absorption maxima | methanol | 255 | 41687 |
Absorption maxima | methanol, H2SO4 | 295 | 70794 |
Route of Synthesis (ROS)
Conditions | Yield |
With water; Sulfate; titanium(IV) oxide In benzene for 0.166667h Deacetylation Heating | 98% |
With water; silica sulfate In benzene for 0.0166667h Heating | 98% |
With iron(II) sulfate In benzene for 0.5h Heating | 96% |
Safety and Hazards
Pictogram(s) | |
Signal | Warning |
GHS Hazard Statements | H315: Causes skin irritation [Warning Skin corrosion/irritation] H319: Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335: May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] Information may vary between notifications depending on impurities, additives, and other factors. |
Precautionary Statement Codes | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.) |
Other Data
Transportation | Not dangerous goods |
Under the room temperature and away from light | |
HS Code | 291300 |
Storage | Under the room temperature and away from light |
Market Price | USD 52/kg |
Use Pattern |
3-Chlorobenzaldehyde CAS#: 587-04-2 is often used as an organic intermediate. |
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Caming Pharmaceutical Ltd | http://www.caming.com/ |
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