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4-クロロベンズアルデヒド

4-Chlorobenzaldehyde

HCID 7726
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基本情報名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
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基本情報

CAS
104-88-1
標準SMILES
O=Cc1ccc(Cl)cc1
InChIKey
AVPYQKSLYISFPO-UHFFFAOYSA-N
分子式
C7H5ClO
平均分子量
140.56 g/mol
単同位体質量
140.0028925

名称と識別子

優先名称
4-Chlorobenzaldehyde
IUPAC
4-chlorobenzaldehyde
現地名
4-クロロベンズアルデヒド
英語名
4-Chlorobenzaldehyde
分子式
C7H5ClO
分子量
140.57

名称と別名

4-Chlorobenzaldehyde104-88-1P-CHLOROBENZALDEHYDEBenzaldehyde, 4-chloro-Benzaldehyde, p-chloro-p-ChlorobenzenecarboxaldehydePARA-CHLOROBENZALDEHYDEDTXSID2021860E67727UP9ZNSC-2078DTXCID501860RefChem:98544
名称をさらに表示
4-クロロベンズアルデヒド4-クロロベンゼンカルボアルデヒド1-ホルミル-4-クロロベンゼン1-クロロ-4-ホルミルベンゼンp-クロロベンズアルデヒドpクロロベンズアルデヒドパラ‐クロロベンズアルデヒドP‐クロロベンズアルデヒド4-クロロベンズアルデヒド, 98%AQUEOUS AMMONIAAMMONIA WATERAMMONIA GASAMMONIUM ION CHROMATOGRAPHY STANDARDorobenzaLAMMONIA NO 1AMMONIA NO 2
203-247-44-chloro-benzaldehyde4-Chlorobenzenaldehyde4-chloro benzaldehydeMFCD000033794-ChlorbenzaldehydCCRIS 857PCAD

データベース識別子

CAS
104-88-1
PubChem CID
7726
DTXSID
DTXSID2021860
ChEMBL
CHEMBL1474
UNII
E67727UP9Z
EC Number
203-247-4
Nikkaji
J96.206F

物性

構造計算による物性補完中

XLogP
2.1
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
9
形式電荷
0
複雑度
95

実験および物理化学的性質

Density1.196 at 142 °F (NTP, 1992) - Denser than water; will sink
Solubilityless than 1 mg/mL at 67.1 °F (NTP, 1992)
Flash Point190 °F (NTP, 1992)
Boiling Point415 to 417 °F at 760 mmHg (NTP, 1992)
Melting Point111 to 117 °F (NTP, 1992)
Vapor Pressure0.18 [mmHg]
Physical Description · 2 件

4-chlorobenzaldehyde appears as colorless to yellow powder or white crystalline solid. Pungent odor. (NTP, 1992)

Colorless to yellow solid with a pungent odor; [CAMEO] Beige crystalline solid; [Sigma-Aldrich MSDS]

Kovats Retention Index1116;1122.6;1113.2;1137;1107

物理化学的性質

融点
46 °C · 46 °C
沸点
213 · 213-214℃
比重(密度)
1.196 · 1.196

安全と法規制

安全情報は参考情報です。供給元の安全データシート(SDS)、適用法令、専門家による評価に代わるものではありません。

GHS分類

GHS Classification · 6 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral];H315 (99.6%): Causes skin irritation [Warning Skin corrosion/irritation];H317 (76.7%): May cause an allergic skin reaction [Warning Sensitization, Skin];H319 (99.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (17.2%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation];H411 (81.5%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 227 reports by companies from 11 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 · 3 件

Chemical: Benzaldehyde, 4-chloro-

Status: Active Update: 13-09-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/2167;Status: Active Update: 30-11-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/8298

4-Chlorobenzaldehyde: Does not have an individual approval but may be used under an appropriate group standard

DOT LabelPoison
Fire HazardsThis chemical is combustible. (NTP, 1992)
Health Hazards · 1 件

化学と産業

用途と製造

UsesUsed as an intermediate for dyes, pharmaceuticals, and other organic compounds; [NTP] Used as an intermediate in chemical manufacturing; [ExPub: ECHA REACH Registrations]
General Manufacturing InformationBenzaldehyde, 4-chloro-: ACTIVE
応用分野 · 4 件

用途有機合成原料。

用途染料中間体

使用4-Chlorobenzaldehyde is used as an intermediate for the manufacture of dyestuffs, optical brighteners, pharmaceuticals, agricultural chemicals and metal finishing products.

一般的な説明Colorless to yellow powder or white crystalline solid. Pungent odor.

調製方法 · 2 件

製造方法4-Chlorobenzaldehyde can be obtained by chlorinated hydrolysis of p-chlorotoluene: add p-chlorotoluene and phosphorus trichloride to the reaction pot, raise the temperature to 155°C under light and pass chlorine. Control the temperature at 160-170℃ and pass chlorine to the calculated amount to obtain the chlorination solution. Add it to concentrated sulfuric acid with stirring, and stir for 5h at room temperature. let it stand and stratify, take the lower layer into ice water to crystallize, and filter it when it is cold to below 5℃. The filter cake was washed with ice water to obtain the crude product, distilled under reduced pressure and collected 108-111℃ (3.33kPa) fraction to obtain p-chlorobenzaldehyde.

純化方法Crystallise it from EtOH/water (3:1), then sublime it twice at ~50o/2mm. [Beilstein 7 H 235, 7 IV 568.]

上流・下流製品情報

上流原料

ベンザルクロリド2,2'-アゾビス(イソブチロニトリル)

関連反応

837 件
反応記録を作成
HRID 1516 の反応式
HRID 1516反応物としてuspto-grants-1998_03
HRID 1585 の反応式
HRID 1585反応物としてuspto-grants-1998_03
HRID 2090 の反応式
HRID 2090反応物としてuspto-grants-1998_03
HRID 2131 の反応式
HRID 2131反応物としてuspto-grants-1998_03
HRID 2189 の反応式
HRID 2189反応物としてuspto-grants-1998_03
HRID 5833 の反応式
HRID 5833反応物としてuspto-grants-1993_09
HRID 5922 の反応式
HRID 5922反応物としてuspto-grants-1993_09
HRID 5933 の反応式
HRID 5933反応物としてuspto-grants-1993_09
1 / 105 ページ

化合物ノート

読み込み中…

このページの内容基本情報名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
その他の操作
ノートを作成反応を作成見積依頼を出す
蒸気密度
0.6 · 0.6 (vs air)
蒸気圧
8.75 atm · 8.75 atm ( 21 °C)
屈折率
1.555 · 1.5550 (estimate)
闪点
52 °F · 52 °F
貯蔵温度
30 °C · Store below +30°C.
溶解性
935 mg/l · 935mg/l
外見
液体
色
白色~淡黄色
水溶解度
935 mg/L · 935mg/L(20℃)
BRN
385858 · 385858
Dielectric constant
72 · 72(0.0℃)
安定性
安定していますが、空気と光に敏感です。強塩基、強還元剤、強酸化剤とは相容れない。
InChI
1S/C7H5ClO/c8-7-3-1-6(5-9)2-4-7/h1-5H
InChIKey
AVPYQKSLYISFPO-UHFFFAOYSA-N
SMILES
[H]C(=O)c1ccc(Cl)cc1
LogP
2.34 at · 2.34 at 25℃ and pH7
CAS データベース
104 · 104-88-1(CAS DataBase Reference)
NISTの化学物質情報
4 · Benzaldehyde, 4-chloro-(104-88-1)
EPAの化学物質情報
p-Chlorobenzaldehyde (104-88-1)
化学的性質 · 1 件

化学的特性4-chlorobenzaldehyde appears as colourless to light yellow crystalline powder. Insoluble in water, easily soluble in ethanol, ether, benzene, soluble in water, acetone. Can be volatilized with water vapor. It can produced by the oxidation of 4-chlorobenzyl alcohol. 4-chlorobenzaldehyde is the intermediate of fungicide tebuconazole and plant growth regulator uniconazole.

SYMPTOMS: Symptoms of exposure to this compound include irritation of the skin, eyes and mucous membranes.;ACUTE/CHRONIC HAZARDS: This chemical may be harmful by inhalation, ingestion or skin absorption. It is an irritant of the skin, eyes and mucous membranes. When heated to decomposition it emits toxic fumes of carbon monoxide, carbon dioxide and hydrogen chloride gas. (NTP, 1992)

Hazards Summary · 1 件

No mortalities observed in rats exposed by inhalation to 321 mg/m3 for 4 hours or 250 mg/m3 for 7 hours; Causes mild to severe skin and mild eye irritation in rabbits; [IUCLID] Causes altered sleep time (including change in righting reflex), somnolence, and excitement in oral lethal-dose studies of mice and rats; [RTECS] A skin, eye, and mucous membrane irritant; [NTP] A skin and strong eye irritant; Harmful by ingestion; [Sigma-Aldrich MSDS]

Reactive GroupAldehydes;Hydrocarbons, Aromatic;Aryl Halides
Reactivity Profile4-CHLOROBENZALDEHYDE is sensitive to exposure to air. It is also sensitive to light. REACTIVITY: This chemical is incompatible with strong bases, strong oxidizers and strong reducing agents. (NTP, 1992)
Air and Water ReactionsThis chemical is sensitive to exposure to air. Insoluble in water.
Hazard Classes and Categories · 2 件

Acute Tox. 4 (100%);Skin Irrit. 2 (99.6%);Skin Sens. 1 (76.7%);Eye Irrit. 2A (99.6%);STOT SE 3 (17.2%);Aquatic Chronic 2 (81.5%)

Acute toxicity (Oral) - Category 4;Skin corrosion/irritation - Category 2;Serious eye damage/eye irritation - Category 2B;Specific target organ toxicity - Single exposure - Category 2 (central nervous system);Hazardous to the aquatic environment (Acute) - Category 2;Hazardous to the aquatic environment (Long-term) - Category 2

CSL Reaction Information · 6 件

CSL00161

Chlorosulfonic acid + 4-Chlorobenzaldehyde

Reaction resulted in an explosion.

Explosive

Not Available

User Reported

安全と保護具

Fire FightingFires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. A water spray may also be used. (NTP, 1992)
First Aid · 1 件

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. If symptoms such as redness or irritation develop, IMMEDIATELY call a physician and be prepared to transport the victim to a hospital for treatment.;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. 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. Be prepared to transport the victim to a hospital if advised by a physician. 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. IMMEDIATELY transport the victim to a hospital. (NTP, 1992)

Nonfire Spill Response · 1 件

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 · 1 件

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) · 1 件

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. (NTP, 1992)

毒性情報

Toxicity DataLC (rat) > 473 mg/m3/4hr

法規制情報

Regulatory Information · 3 件

Chemical: Benzaldehyde, 4-chloro-

Status: Active Update: 13-09-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/2167;Status: Active Update: 30-11-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/8298

4-Chlorobenzaldehyde: Does not have an individual approval but may be used under an appropriate group standard

安全データ

F
8-9
wgk
2
tsca
TSCA listed
rtecs
CU5076000
ridadr
UN 1219 3/PG 2
毒性
LD50 orally in Rabbit: 840 mg/kg LD50 dermal Rat 5000 mg/kg
hs_code
29130000
risk_code
22-36/37/38-51/53-36/38
化審法
(3)-1162
hazard_code
F,C,N,Xn,Xi
safety_code
26-61-37/39-36
hazard_class
9
packing_group
III
自然発火温度
302 °C
Hazard Classifications
Acute Tox. 4 OralAquatic Chronic 2Eye Irrit. 2Skin Irrit. 2Skin Sens. 1
ストレージクラス
11 - Combustible Solids
二酸化マンガン
塩素
4-クロロベンジルクロリド
Metallic oxides
4-クロロトルエン (1mg/mlメタノール溶液) [水質分析用]

下流製品

2-(1,3-ベンゾジオキソール-5-イル)エチルアミン4-クロロけい皮酸ブリリアントブルーRDL-2-フェニルグリシンロベニジン塩酸塩シロマジン(R)-α-フェニル-4-メチルフェネチルアミン2,4-ジニトロアニリンAMMONIUM O,O-DIISOPROPYLTHIOPHOSPHATE酒石酸ジアンモニウム3-(4-クロロフェニル)プロパナール4-Chlorobenzyl pinacolone1-アミノ-9,10-ジヒドロ-9,10-ジオキソ-2-アントラセンカルボン酸4-CHLORO-ALPHA-(METHYLAMINO)BENZENE ACETIC ACIDNα-アセチル-L-グルタミンクロルフェナピル(E)-(S)-1-(4-クロロフェニル)-4,4-ジメチル-2-(1H-1,2,4-トリアゾール-1-イル)ペンタ-1-エン-3-オール4-クロロ-N-メチルベンゼンメタンアミンウニコナゾールUniconazole wettable powder5-chloro-alpha,alpha-bis(3,5-dichloro-2-hydroxyphenyl)-2-toluenesulfonic4-クロロ-3-ニトロベンズアルデヒドジチゾンドデシルアミンオルトチタン酸テトラブチルネオクペロン2,5-ジメトキシ-2,5-ジヒドロフランフェルバメート3-ETHYLSULFONYL-2-PYRIDINESULFONAMIDE2-(4-クロロフェニル)-3-メチル-5,6-ジヒドロ-2H-1,3-チアジン-4(3H)-オンプロピオン酸アミドN-フェニルグリシンクロルメザノンバクロフェンN-[(4-CHLOROPHENYL)METHYLENE]METHANAMINESynthetic greasing agent1,3-diisopropyl-2-isothiocyanato-5-phenoxybenzeneオクスカルバゼピン窒化ホウ素1H-ベンゾトリアゾール-1-イルオキシトリス(ジメチルアミノ)ホスホニウムヘキサフルオロホスファート