3-Chlorobenzaldehyde CAS#: 587-04-2; ChemWhat Code: 795659

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

Product Name3-Chlorobenzaldehyde
IUPAC Name3-chlorobenzaldehyde
Molecular Structure3-Chlorobenzaldehyde-CAS-587-04-2
CAS Registry Number 587-04-2
MDL NumberMFCD00003350
Beilstein Registry Number507098
Synonyms3-Chlorobenzaldehyde, m-Chlorobenzaldehyde
Molecular FormulaC7H5ClO
Molecular Weight140.569
InChIInChI=1S/C7H5ClO/c8-7-3-1-2-6(4-7)5-9/h1-5H
InChI KeySRWILAKSARHZPR-UHFFFAOYSA-N
Canonical SMILESC1=CC(=CC(=C1)Cl)C=O
Patent Information
Patent IDTitlePublication Date
CN109438206Method for synthesizing asymmetric single carbonyl curcumin analogs of intermediates (by machine translation)2019
CN109956944A multi-substituted pyrrole in pyridine compound and its preparation method (by machine translation)2019
JP2018/2680Production of carbonyl compounds (by machine translation)2018
CN107556237A 3 – (2 – phenylethyl) – 2 – pyridine carboxamide compound preparation method (by machine translation)2018
CN107556334Based on three fragrant oxygen rare earth complex preparation borate method (by machine translation)2018
CN106111203B (β – diimines) rare earth […] and in the application of the borane boron in hydrogenation reaction (by machine translation)2018
CN108164486An ether compound of green high-efficient synthetic method (by machine translation)2018

Physical Data

AppearanceWhite 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 – 213760
102 – 10415
92 – 9510
100 – 10220
65 – 672
84 – 868
93 – 9615
Refractive IndexWavelength (Refractive Index), nmTemperature (Refractive Index), °C
1.562458925
1.5591656.320.2
1.5818486.120.2
Density, g·cm-3Reference Temperature, °CMeasurement Temperature, °C
1.241420.2
1.2356420
Description (Association (MCS))Solvent (Association (MCS))Temperature (Association (MCS)), °CPartner (Association (MCS))
Stability constant of the complex with …acetic acid, H2O14.85 – 44.85hexamethylenetetramine-bromine

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Frequency (NMR Spectroscopy), MHz
Chemical shifts, Spectrum1Hchloroform-d1500
Spectrum 1H1,2-dichloro-benzene400
Chemical shifts, Spectrum13Cchloroform-d1125
Chemical shifts, Spectrum 13Cchloroform-d1126
Description (IR Spectroscopy)Solvent (IR Spectroscopy)Original Text (IR Spectroscopy)Comment (IR Spectroscopy)
Bandsneat liquidIR (neat): 2823, 2728, 1697 cm-12823, 2728, 1697
BandsKBr 3074 – 214 1/cm
Description (UV/VIS Spectroscopy)Solvent (UV/VIS Spectroscopy)Absorption Maxima (UV/VIS), nmExt./Abs. Coefficient, l·mol-1cm-1
Absorption maximamethanol288, 243, 206794, 6761, 21878
Absorption maximamethanol25541687
Absorption maximamethanol, H2SO429570794

Route of Synthesis (ROS)

Route of Synthesis (ROS) of 3-Chlorobenzaldehyde CAS 587-04-2
ConditionsYield
With water; Sulfate; titanium(IV) oxide In benzene for 0.166667h Deacetylation Heating98%
With water; silica sulfate In benzene for 0.0166667h Heating98%
With iron(II) sulfate In benzene for 0.5h Heating96%

Safety and Hazards

Pictogram(s)exclamation-mark
SignalWarning
GHS Hazard StatementsH315: 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 CodesP261, 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

TransportationNot dangerous goods
Under the room temperature and away from light
HS Code291300
StorageUnder the room temperature and away from light
Market PriceUSD 52/kg
Use Pattern
3-Chlorobenzaldehyde CAS#: 587-04-2 is often used as an organic intermediate.

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