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| CAS No.: | 587-04-2 |
|---|---|
| Name: | 3-Chlorobenzaldehyde |
| Article Data: | 387 |
| Molecular Structure: | |
|
|
|
| Formula: | C7H5ClO |
| Molecular Weight: | 140.569 |
| Synonyms: | Benzaldehyde, m-chloro- (8CI);m-Chlorobenzaldehyde;Benzaldehyde, 3-chloro- (9CI);Benzaldehyde, m-chloro-;3-chloro benzaldehyde; |
| EINECS: | 209-596-9 |
| Density: | 1.243 g/cm3 |
| Melting Point: | 9-12 °C(lit.) |
| Boiling Point: | 213.5 °C at 760 mmHg |
| Flash Point: | 85.4 °C |
| Solubility: | insoluble in water |
| Appearance: | clear colourless to light yellow liquid |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36-37/39 |
| PSA: | 17.07000 |
| LogP: | 2.15250 |
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- 587-04-2
3-Chlorobenzaldehyde
| Conditions | Yield |
|---|---|
| With Oxone; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; potassium bromide In ethyl acetate at 20℃; for 24h; Reagent/catalyst; Solvent; | 99% |
| With tert.-butylnitrite; oxygen; acetic acid In toluene at 50℃; for 1h; | 99% |
| With tert.-butylhydroperoxide In toluene at 120℃; for 4h; | 98% |
| Conditions | Yield |
|---|---|
| With samarium diiodide; phosphoric acid In tetrahydrofuran for 0.000833333h; Ambient temperature; | 99% |
| 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% |
| Conditions | Yield |
|---|---|
| Stage #1: formic acid; 3-iodochlorobenzene With palladium diacetate; acetic anhydride; tricyclohexylphosphine In N,N-dimethyl-formamide at 30℃; for 1h; Inert atmosphere; Green chemistry; Stage #2: With triethylamine In N,N-dimethyl-formamide at 80℃; for 6h; Inert atmosphere; Green chemistry; | 98% |
| With iodine; triethylamine; triphenylphosphine In toluene at 80℃; for 2h; Sealed tube; | 94% |
| With iodine; triethylamine; triphenylphosphine In toluene at 80℃; Inert atmosphere; Sealed tube; | 93% |
| With palladium diacetate; triethylamine; dicyclohexyl-carbodiimide; tricyclohexylphosphine In N,N-dimethyl-formamide at 60℃; for 10h; Inert atmosphere; Sealed tube; | 56% |
| Conditions | Yield |
|---|---|
| With laccase at 20℃; Reagent/catalyst; Green chemistry; Enzymatic reaction; | 97% |
| With dipotassium peroxodisulfate; iron(II) acetylacetonate In water; acetonitrile at 80℃; for 3h; Catalytic behavior; | 95% |
| With laccase of Pleurotus ostreatus MTCC-1801; 2,2'-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid) diammonium salt In 1,4-dioxane at 20℃; pH=4.5; Enzymatic reaction; | 92% |
| Conditions | Yield |
|---|---|
| With 1H-imidazole; sodium periodate; MnCl-TPP-(PEO750)4 In water; acetonitrile at 80℃; for 24h; | 96% |
| With dihydrogen peroxide In water at 100℃; for 4h; | 90% |
| With dihydrogen peroxide In water; acetonitrile at 20℃; for 8h; UV-irradiation; Sealed tube; Green chemistry; | 85% |
| Conditions | Yield |
|---|---|
| With water; oxygen at 140℃; under 3800.26 Torr; for 10h; | A 92% B n/a |
- 587-04-2
3-Chlorobenzaldehyde
| Conditions | Yield |
|---|---|
| With copper(II) nitrate monohydrate at 90℃; for 0.0833333h; | 92% |
| With methanol; sodium tetrahydroborate; nickel(II) chloride hexahydrate at 20℃; for 1.5h; | 87% |
| Conditions | Yield |
|---|---|
| With aluminum oxide; potassium permanganate In dichloromethane at 20℃; | 91% |
| With sulfuric acid; quinolinium dichromate(VI) In acetic acid at 29.9℃; Rate constant; Thermodynamic data; ΔHact, ΔSact, ΔGact; var. concentration of reagents; |
- 587-04-2
3-Chlorobenzaldehyde
| Conditions | Yield |
|---|---|
| With clayfen (montmorillonite K-10, Fe(NO3)3*9H2O) for 0.0333333h; microwave irradiation; | 90% |
| aluminum oxide; ammonium cerium(IV) nitrate for 0.0111111h; microwave irradiation; | 82% |
| With bis(trimethylsilyl)chromate; Montmorillonite K10 for 0.0166667h; Solid phase reaction; Cleavage; microwave irradiation; | 80% |
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Chemistry
IUPAC Name: 3-Chlorobenzaldehyde
Following is the structure of meta-Chlorobenzaldehyde (CAS NO.587-04-2):
Empirical Formula: C7H5ClO
Molecular Weight: 140.567
EINECS: 209-596-9
Index of Refraction: 1.585
Molar Refractivity: 37.9 cm3
Molar Volume: 113 cm3
Density: 1.243 g/cm3
Flash Point: 85.4 °C
Sensitive: Air Sensitive
Water Solubility: insoluble
Melting point: 9-12 °C(lit.)|
Polarizability: 15.02 10-24cm3
Surface Tension: 42.2 dyne/cm
Enthalpy of Vaporization: 44.98 kJ/mol
Boiling Point: 213.5 °C at 760 mmHg
Vapour Pressure: 0.164 mmHg at 25 °C
Appearance of meta-Chlorobenzaldehyde (CAS NO.587-04-2): clear colourless to light yellow liquid
Product Categories: FINE Chemical & INTERMEDIATES; Aromatic Aldehydes & Derivatives (substituted); Aldehydes; C7; Carbonyl Compounds
Canonical SMILES: C1=CC(=CC(=C1)Cl)C=O
InChI: InChI=1S/C7H5ClO/c8-7-3-1-2-6(4-7)5-9/h1-5H
InChIKey: SRWILAKSARHZPR-UHFFFAOYSA-N
Toxicity Data With Reference
meta-Chlorobenzaldehyde (CAS NO.587-04-2) hasn't been listed as a carcinogen by ACGIH, IARC, NTP, or CA Prop 65. And the toxicological properties have not been fully investigated.
Safety Profile
Hazard Codes: 
Xi
Risk Statements: 36/37/38
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36-37/39
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36:Wear suitable protective clothing.
S37/39:Wear suitable gloves and eye/face protection.
RIDADR: 2810
WGK Germany: 2
F: 1-9
Hazard Note: Irritant
HS Code: 29130000
Specification
meta-Chlorobenzaldehyde , its cas register number 587-04-2. It also can be called 3-Chlorobenzaldehyde ; Benzaldehyde, 3-chloro- (9CI) ; Benzaldehyde, m-chloro- (8CI) ; AI3-10532 ; CCRIS 8613 ; and NSC 60107 .
meta-Chlorobenzaldehyde (CAS NO.587-04-2) could be stable under normal temperatures and pressures. It should avoid the condition like incompatible materials, light. It is not compatible with light, reducing agents, bases. And also prevent it to broken down into hazardous decomposition products: hydrogen chloride, carbon monoxide, carbon dioxide. However, its hazardous polymerization has not been reported.