기본 정보
- 표준 SMILES
O=Cc1ccc(Cl)cc1- InChIKey
AVPYQKSLYISFPO-UHFFFAOYSA-N- 분자식
- C7H5ClO
- 평균 분자량
- 140.56 g/mol
- 단동위원소 질량
- 140.0028925
이름 및 식별자
- 우선 이름
- 4-Chlorobenzaldehyde
- IUPAC
- 4-chlorobenzaldehyde
- 현지명
- p-클로로벤즈알데히드
- 영어명
- 4-Chlorobenzaldehyde
- 분자식
- C7H5ClO
- 분자량
- 140.57
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
104-88-1- PubChem CID
- 7726
- DTXSID
DTXSID2021860- ChEMBL
CHEMBL1474- UNII
- E67727UP9Z
- EC Number
- 203-247-4
- Nikkaji
- J96.206F
물성
구조 계산 물성
- XLogP
- 2.1
- 극성 표면적
- 17.1 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 9
- 형식 전하
- 0
- 복잡도
- 95
실험 및 물리화학적 성질
Physical Description
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]
물리화학적 성질
- 녹는점
- 46 °C · 46 °C
- 끓는 점
- 213 · 213-214℃
- 밀도
- 1.196 · 1.196
- 증기 밀도
- 0.6 · 0.6 (vs air)
- 증기압
- 8.75 atm · 8.75 atm ( 21 °C)
- 굴절률
- 1.555 · 1.5550 (estimate)
- 인화점
- 52 °F · 52 °F
- 저장 조건
- 30 °C · Store below +30°C.
- 용해도
- 935 mg/l · 935mg/l
- 물리적 상태
- 액체
- 색상
- 흰색에서 연한 노란색
- 수용성
- 935 mg/L · 935mg/L(20℃)
- BRN
- 385858 · 385858
- Dielectric constant
- 72 · 72(0.0℃)
- 안정성
- 안정적이지만 공기와 빛에 민감합니다. 강염기, 강환원제, 강산화제와 호환되지 않습니다.
- 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
- NIST
- 4 · Benzaldehyde, 4-chloro-(104-88-1)
- EPA
- p-Chlorobenzaldehyde (104-88-1)
화학적 성질
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.
안전 및 규제
GHS 분류
GHS Classification
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.
유해성 정보
Regulatory Information
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
Health Hazards
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
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]
Hazard Classes and Categories
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
CSL00161
Chlorosulfonic acid + 4-Chlorobenzaldehyde
Reaction resulted in an explosion.
Explosive
Not Available
User Reported
안전 및 보호
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. 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
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)
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)
독성 정보
규제 정보
Regulatory Information
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
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- CU5076000
- ridadr
- UN 1219 3/PG 2
- 독성
- LD50 orally in Rabbit: 840 mg/kg LD50 dermal Rat 5000 mg/kg
- HS 번호
- 29130000
- risk_code
- 22-36/37/38-51/53-36/38
- hazard_code
- F,C,N,Xn,Xi
- safety_code
- 26-61-37/39-36
- 포장분류
- III
- 위험 등급
- 9
- 기존화학 물질
- KE-05521
- F 고인화성물질
- 8-9
- 자연 발화 온도
- 302 °C
- Hazard Classifications
- Acute Tox. 4 OralAquatic Chronic 2Eye Irrit. 2Skin Irrit. 2Skin Sens. 1
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
용도 및 제조
응용 분야
개요PCBD (파라 - 클로로 벤즈알데히드)는 유기 합성 원료의 일종으로 새로운 스타일의 살충제, 약학 및 염료 제조에 중간체로 사용될 수 있습니다. 응축 후 프로판 온산과의 고리 화 반응을 통해 Chlormezanone을 만드십시오; 살충제 분야에서 제초제를 만들기 위해 합성 될 수 있고, 식물 성장 조절제 인 파클로 부트라 졸과 유니콘 아졸 등을 조정할 수 있습니다. 염료에서는 산성 인디고 블루 7BF와 산성 게이 인디고 블루 6B 등을 합성 할 수 있습니다.
용도O 클로로 톨루엔는 농약의 중요한 유기 화학 원료, 중간물, 조제약, 과산화물, 염료 및 다른 산업용품의 한개입니다. 특별한 제품을 반작용하고 녹이기를 위한 용매로 널리 이용되는.
용도4-Chlorobenzaldehyde is used as an intermediate for the manufacture of dyestuffs, optical brighteners, pharmaceuticals, agricultural chemicals and metal finishing products.
일반 설명Colorless to yellow powder or white crystalline solid. Pungent odor.
제조 방법
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.
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
관련 반응
연결된 노트
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