基本情報
- 標準SMILES
O=Cc1ccc(Cl)c(Cl)c1- InChIKey
ZWUSBSHBFFPRNE-UHFFFAOYSA-N- 分子式
- C7H4Cl2O
- 平均分子量
- 175.01 g/mol
- 単同位体質量
- 173.9639201
名称と識別子
- 優先名称
- 3,4-Dichlorobenzaldehyde
- IUPAC
- 3,4-dichlorobenzaldehyde
- 現地名
- 3,4-ジクロロベンズアルデヒド
- 英語名
- 3,4-Dichlorobenzaldehyde
- 分子式
- C7H4Cl2O
- 分子量
- 175.01
名称と別名
名称をさらに表示
データベース識別子
- CAS
6287-38-3- PubChem CID
- 22710
- DTXSID
DTXSID0024971- ChEMBL
CHEMBL1528012- UNII
- I6Z632WSJ5
- EC Number
- 228-520-5
- Nikkaji
- J30.721A
物性
構造計算による物性
- XLogP
- 2.9
- 極性表面積
- 17.1 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 1
- 回転可能結合数
- 1
- 重原子数
- 10
- 形式電荷
- 0
- 複雑度
- 127
実験および物理化学的性質
物理化学的性質
- 融点
- 39 · 39-42 °C (lit.)
- 沸点
- 247 · 247-248 °C (lit.)
- 比重(密度)
- 1.3456 · 1.3456 (rough estimate)
- 屈折率
- 1.5756 · 1.5756 (estimate)
- 闪点
- 230 °F · >230 °F
- 貯蔵温度
- 2 · 2-8°C
- 溶解性
- soluble in Methanol
- 外見
- 低融点固体
- 色
- 白色~やや黄色
- 水溶解度
- 不溶性
- 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 データベース
- 6287 · 6287-38-3(CAS DataBase Reference)
- NISTの化学物質情報
- 3 · Benzaldehyde, 3,4-dichloro-(6287-38-3)
- EPAの化学物質情報
- 3 · Benzaldehyde, 3,4-dichloro- (6287-38-3)
化学的性質
化学的特性white to slightly yellow low melting solid
安全と法規制
GHS分類
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.
危険有害性情報
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)
安全と保護具
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)
法規制情報
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
安全データ
- F
- 9-23
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 1759 8/PG 2
- hs_code
- 29130000
- risk_code
- 34-36/37/38
- hazard_code
- C,Xi
- hazard_note
- Irritant/Air Sensitive
- safety_code
- 26-27-28-36/37/39-45
- hazard_class
- 8
- packing_group
- III
- Hazard Classifications
- Eye Dam. 1Skin Corr. 1B
- ストレージクラス
- 8A - Combustible corrosive hazardous materials
化学と産業
用途と製造
応用分野
用途有機合成原料。
一般的な説明White crystalline solid or chunky powder.
上流・下流製品情報
上流原料
下流製品
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