基本情報
- 標準SMILES
O=Cc1ccc(Cl)cc1Cl- InChIKey
YSFBEAASFUWWHU-UHFFFAOYSA-N- 分子式
- C7H4Cl2O
- 平均分子量
- 175.01 g/mol
- 単同位体質量
- 173.96392011
概要
2,4-dichlorobenzaldehyde appears as white crystalline solid or off-white chunky solid with black specks and a pungent odor. Average shelf life 1 year in a closed container. (NTP, 1992)
名称と識別子
- 優先名称
- 2,4-Dichlorobenzaldehyde
- IUPAC
- 2,4-dichlorobenzaldehyde
- 現地名
- 2,4-ジクロロベンズアルデヒド
- 英語名
- 2,4-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
874-42-0- PubChem CID
- 13404
- DTXSID
DTXSID1022130- ChEMBL
CHEMBL1531235- UNII
- Z08QL2124R
- EC Number
- 212-861-1
- Nikkaji
- J30.720C
物性
構造計算による物性
- XLogP
- 3
- 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
- 64 · 64-69 °C (lit.)
- 沸点
- 233 °C · 233 °C (lit.)
- 比重(密度)
- 1.3456 · 1.3456 (rough estimate)
- 屈折率
- 1.5756 · 1.5756 (estimate)
- 闪点
- 135 °C · 135 °C
- 貯蔵温度
- 30 °C · Store below +30°C.
- 外見
- 結晶性粉末、結晶および/またはチャンク
- 色
- ライトイエローからベージュ
- 水溶解度
- 0.1 g/100 · <0.1 g/100 mL で 24 ºC
- BRN
- 471601 · 471601
- InChI
- 1S/C7H4Cl2O/c8-6-2-1-5(4-10)7(9)3-6/h1-4H
- InChIKey
- YSFBEAASFUWWHU-UHFFFAOYSA-N
- SMILES
- [H]C(=O)c1ccc(Cl)cc1Cl
- CAS データベース
- 874 · 874-42-0(CAS DataBase Reference)
- NISTの化学物質情報
- 2 · Benzaldehyde, 2,4-dichloro-(874-42-0)
- EPAの化学物質情報
- 2 · Benzaldehyde, 2,4-dichloro- (874-42-0)
化学的性質
化学的特性light yellow to beige crystalline powder, crystals
安全と法規制
GHS分類
GHS Classification
Danger
H314 (96.2%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P264+P265, P273, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P391, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 79 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Chemical: Benzaldehyde, 2,4-dichloro-
2,4-Dichlorobenzaldehyde: Does not have an individual approval but may be used under an appropriate group standard
Health Hazards
SYMPTOMS: Symptoms of exposure to this chemical are eye, skin and upper respiratory tract irritation. Other symptoms of exposure may include a burning sensation, shortness of breath, headache, laryngitis, nausea and vomiting. Inhalation may be fatal as a result of spasm, inflammation and edema of the larynx and bronchi, chemical pneumonitis and pulmonary edema.
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.
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.
安全データ
- wgk
- 2
- tsca
- TSCA listed
- ridadr
- UN 3261 8/PG 2
- 毒性
- LD50 orally in Rabbit: 3470 mg/kg
- hs_code
- 29130000
- risk_code
- 34-51/53-36/37/38
- 化審法
- (3)-3636
- hazard_code
- C,N,Xi
- hazard_note
- Corrosive
- safety_code
- 26-36/37/39-45-61-37/39
- hazard_class
- 8
- packing_group
- III
- 自然発火温度
- 440 °C
- Hazard Classifications
- Aquatic Chronic 2Eye 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。
使用2,4-Dichlorobenzaldehyde is used in the synthesis of platelet aggregation inhibitors. Also used in the preparation of novel Schiff bases containing quinazolinone rings.
一般的な説明White crystalline solid or off-white chunky solid with black specks and a pungent odor. Average shelf life 1 year in a closed container.
調製方法
純化方法Crystallise the aldehyde from EtOH or ligroin. [Beilstein 7 IV 575.]
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