Basic information
- CAS
6287-38-3- Standard SMILES
O=Cc1ccc(Cl)c(Cl)c1- InChIKey
ZWUSBSHBFFPRNE-UHFFFAOYSA-N- Molecular formula
- C7H4Cl2O
- Average molar mass
- 175.01 g/mol
- Monoisotopic mass
- 173.9639201
Names & identifiers
- Preferred name
- 3,4-Dichlorobenzaldehyde
- IUPAC
- 3,4-dichlorobenzaldehyde
- English name
- 3,4-Dichlorobenzaldehyde
- Molecular formula
- C7H4Cl2O
- Molecular weight
- 175.01
Names & synonyms
Show more names
Database identifiers
- CAS
6287-38-3- PubChem CID
- 22710
- DTXSID
DTXSID0024971- ChEMBL
CHEMBL1528012- UNII
- I6Z632WSJ5
- EC Number
- 228-520-5
- Nikkaji
- J30.721A
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 127
Experimental & physicochemical properties
Physicochemical properties
- Melting point
- 39 · 39-42 °C (lit.)
- Boiling point
- 247 · 247-248 °C (lit.)
- Density
- 1.3456 · 1.3456 (rough estimate)
- refractive index
- 1.5756 · 1.5756 (estimate)
- Flash point
- 230 °F · >230 °F
- storage temp.
- 2 · 2-8°C
- solubility
- soluble in Methanol
- form
- Low Melting Solid
- color
- White to slightly yellow
- Water Solubility
- INSOLUBLE
- Sensitive
- Air Sensitive
- BRN
- 636379 · 636379
- InChI
- 1S/C7H4Cl2O/c8-6-2-1-5(4-10)3-7(6)9/h1-4H
- InChIKey
- ZWUSBSHBFFPRNE-UHFFFAOYSA-N
- SMILES
- [H]C(=O)c1ccc(Cl)c(Cl)c1
- CAS DataBase Reference
- 6287 · 6287-38-3(CAS DataBase Reference)
- FDA UNII
- 6 Z632WSJ5 · I6Z632WSJ5
- NIST Chemistry Reference
- 3 · Benzaldehyde, 3,4-dichloro-(6287-38-3)
- EPA Substance Registry System
- 3 · Benzaldehyde, 3,4-dichloro- (6287-38-3)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05
- Signal word
- Danger
- Hazard statements
- 314 · H314
- Precautionary statements
- 260 · P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363
- PPE
- 3 · Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- Hazard Codes
- C,Xi
- Risk Statements
- 34 · 34-36/37/38
- Safety Statements
- 26 · 26-27-28-36/37/39-45
- RIDADR
- 1759 · UN 1759 8/PG 2
- WGK Germany
- 3 · 3
- F
- 9 · 9-23
- Hazard Note
- Irritant/Air Sensitive
- TSCA
- TSCA listed
- HazardClass
- 8 · 8
- PackingGroup
- III
- HS Code
- 29130000 · 29130000
- Storage Class
- 8 A · 8A - Combustible corrosive hazardous materials
- Hazard Classifications
- 1 Skin · Eye Dam. 1Skin Corr. 1B
- Limited Quantities
- 1 Kg · 1 Kg (2.2 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Safety & regulation
GHS classification
GHS Classification
Danger
H314 (94.3%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation];H318 (75.5%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 53 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Regulatory Information
Chemical: Benzaldehyde, 3,4-dichloro-
Benzaldehyde, 3,4-dichloro-: Does not have an individual approval but may be used under an appropriate group standard
Health Hazards
SYMPTOMS: Symptoms of exposure to this compound may include a burning sensation, coughing, wheezing, laryngitis, shortness of breath, headache, nausea, vomiting, and corrosion of the mucous membranes, upper respiratory tract, eyes and skin. Inhalation may be fatal as a result of spasm, inflammation and edema of the larynx and bronchi, chemical pneumonitis and pulmonary edema.;ACUTE/CHRONIC HAZARDS: This material is corrosive to the mucous membranes, upper respiratory tract, eyes and skin. It is harmful if ingested, inhaled or absorbed through the skin. When heated to decomposition this chemical produces toxic fumes of carbon monoxide, carbon dioxide and hydrogen chloride. (NTP, 1992)
Safety & protection
First Aid
EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.;SKIN: IMMEDIATELY flood affected skin with water while removing and isolating all contaminated clothing. Gently wash all affected skin areas thoroughly with soap and water. IMMEDIATELY call a hospital or poison control center even if no symptoms (such as redness or irritation) develop. IMMEDIATELY transport the victim to a hospital for treatment after washing the affected areas.;INHALATION: IMMEDIATELY leave the contaminated area; take deep breaths of fresh air. If symptoms (such as wheezing, coughing, shortness of breath, or burning in the mouth, throat, or chest) develop, call a physician and be prepared to transport the victim to a hospital. Provide proper respiratory protection to rescuers entering an unknown atmosphere. Whenever possible, Self-Contained Breathing Apparatus (SCBA) should be used; if not available, use a level of protection greater than or equal to that advised under Protective Clothing.;INGESTION: DO NOT INDUCE VOMITING. Corrosive chemicals will destroy the membranes of the mouth, throat, and esophagus and, in addition, have a high risk of being aspirated into the victim's lungs during vomiting which increases the medical problems. If the victim is conscious and not convulsing, give 1 or 2 glasses of water to dilute the chemical and IMMEDIATELY call a hospital or poison control center. IMMEDIATELY transport the victim to a hospital. If the victim is convulsing or unconscious, do not give anything by mouth, ensure that the victim's airway is open and lay the victim on his/her side with the head lower than the body. DO NOT INDUCE VOMITING. Transport the victim IMMEDIATELY to a hospital. (NTP, 1992)
Nonfire Spill Response
SMALL SPILLS AND LEAKAGE: Should a spill occur while you are handling this chemical, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with 60-70% ethanol and transfer the dampened material to a suitable container. Use absorbent paper dampened with 60-70% ethanol to pick up any remaining material. Seal the absorbent paper, and any of your clothes, which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with 60-70% ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.;STORAGE PRECAUTIONS: You should protect this chemical from exposure to light. Keep the container tightly closed under an inert atmosphere, and store under refrigerated temperatures. (NTP, 1992)
Isolation and Evacuation
Excerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:;IMMEDIATE PRECAUTIONARY MEASURE: Isolate spill or leak area in all directions for at least 50 meters (150 feet) for liquids and at least 25 meters (75 feet) for solids.;SPILL: Increase the immediate precautionary measure distance, in the downwind direction, as necessary.;FIRE: If tank, rail tank car or highway tank is involved in a fire, ISOLATE for 800 meters (1/2 mile) in all directions; also, consider initial evacuation for 800 meters (1/2 mile) in all directions. (ERG, 2024)
Personal Protective Equipment (PPE)
MINIMUM PROTECTIVE CLOTHING: If Tyvek-type disposable protective clothing is not worn during handling of this chemical, wear disposable Tyvek-type sleeves taped to your gloves.;RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. Splash proof safety goggles should be worn while handling this chemical. Alternatively, a full face respirator, equipped as above, may be used to provide simultaneous eye and respiratory protection. (NTP, 1992)
Regulatory information
Regulatory Information
Chemical: Benzaldehyde, 3,4-dichloro-
Benzaldehyde, 3,4-dichloro-: Does not have an individual approval but may be used under an appropriate group standard
Safety data
- F
- 9-23
- PPE
- Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 1759 8/PG 2
- hs_code
- 29130000
- risk_code
- 34-36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- C,Xi
- hazard_note
- Irritant/Air Sensitive
- safety_code
- 26-27-28-36/37/39-45
- hazard_class
- 8
- Storage Class
- 8A - Combustible corrosive hazardous materials
- packing_group
- III
- Hazard statements
- H314
- Limited Quantities
- 1 Kg (2.2 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
- Hazard Classifications
- Eye Dam. 1Skin Corr. 1B
- Precautionary statements
- P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363
Chemistry & industry
Uses & manufacturing
Applications
Uses3,4-Dichlorobenzaldehyde was used to design and prepare chalcone derivatives as potential antitumor agents, anti-inflammatory and cancer chemopreventive agents.
General DescriptionWhite crystalline solid or chunky powder.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
Related reactions
Compound notes
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