기본 정보
- 표준 SMILES
O=Cc1cccc(C=O)c1- InChIKey
IZALUMVGBVKPJD-UHFFFAOYSA-N- 분자식
- C8H6O2
- 평균 분자량
- 134.13 g/mol
- 단동위원소 질량
- 134.03677943
이름 및 식별자
- 우선 이름
- Isophthalaldehyde
- IUPAC
- benzene-1,3-dicarbaldehyde
- 현지명
- 이소프탈알데히드
- 영어명
- m-Phthalaldehyde
- 분자식
- C8H6O2
- 분자량
- 134.13
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
30025-33-3、626-19-7- PubChem CID
- 34777
- DTXSID
DTXSID30870718- ChEMBL
CHEMBL2289228- UNII
- LU162B2N9X
- EC Number
- 210-935-8
- Nikkaji
- J53.655E
물성
구조 계산 물성
- XLogP
- 1.2
- 극성 표면적
- 34.1 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 10
- 형식 전하
- 0
- 복잡도
- 117
실험 및 물리화학적 성질
Solubility
Slightly soluble in water
Slightly soluble in ethyl ether, chloroform; very soluble in ethanol; soluble in acetone, benzene
Decomposition
Hazardous decomposition products formed under fire conditions - Carbon oxides.
When heated to decomposition it emits acrid smoke and fumes.
물리화학적 성질
- 녹는점
- 87 · 87-88 °C (lit.)
- 끓는 점
- 136 °C · 136 °C (12.7517 mmHg)
- 밀도
- 1.1603 · 1.1603 (rough estimate)
- 굴절률
- 1.48 · 1.4800 (estimate)
- 인화점
- 136 °C/17mm · 136°C/17mm
- 저장 조건
- 30 °C · Store below +30°C.
- 용해도
- 클로로포름(약간 용해됨), 에틸아세테이트(약간 용해됨)
- 물리적 상태
- 바늘 모양의 결정성 분말
- 색상
- 흰색에서 약간 노란색
- 수용성
- 물에 약간 용해됩니다.
- BRN
- 1561038 · 1561038
- 안정성
- 안정적인. 타기 쉬운. 강한 산화제와 호환되지 않습니다.
- InChI
- 1S/C8H6O2/c9-5-7-2-1-3-8(4-7)6-10/h1-6H
- InChIKey
- IZALUMVGBVKPJD-UHFFFAOYSA-N
- SMILES
- O=Cc1cccc(C=O)c1
- NIST
- Isophthalaldehyde(626-19-7)
화학적 성질
colourless or light yellow crystals
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.
Warning
H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
안전 및 보호
Fire Fighting Procedures
Suitable extinguishing media: Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.
Advice for firefighters: Wear self-contained breathing apparatus for firefighting if necessary.
Cleanup Methods
ACCIDENTAL RELEASE MEASURES: Personal precautions, protective equipment and emergency procedures: Avoid dust formation. Avoid breathing vapors, mist or gas. Environmental precautions: No special environmental precautions required. Methods and materials for containment and cleaning up: Sweep up and shovel. Keep in suitable, closed containers for disposal.
Disposal Methods
SRP: Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air quality; potential migration in air, soil or water; effects on animal, aquatic and plant life; and conformance with environmental and public health regulations. If it is possible or reasonable use an alternative chemical product with less inherent propensity for occupational harm/injury/toxicity or environmental contamination.
Product: Offer surplus and non-recyclable solutions to a licensed disposal company; Contaminated packaging: Dispose of as unused product.
Preventive Measures
ACCIDENTAL RELEASE MEASURES: Personal precautions, protective equipment and emergency procedures: Avoid dust formation. Avoid breathing vapors, mist or gas. Environmental precautions: No special environmental precautions required.
Precautions for safe handling: Further processing of solid materials may result in the formation of combustible dusts. The potential for combustible dust formation should be taken into consideration before additional processing occurs. Provide appropriate exhaust ventilation at places where dust is formed.
Appropriate engineering controls: General industrial hygiene practice.
Gloves must be inspected prior to use. Use proper glove removal technique (without touching glove's outer surface) to avoid skin contact with this product. Dispose of contaminated gloves after use in accordance with applicable laws and good laboratory practices. Wash and dry hands.
SRP: Local exhaust ventilation should be applied wherever there is an incidence of point source emissions or dispersion of regulated contaminants in the work area. Ventilation control of the contaminant as close to its point of generation is both the most economical and safest method to minimize personnel exposure to airborne contaminants. Ensure that the local ventilation moves the contaminant away from the worker.
Personal Protective Equipment (PPE)
Eye/face protection: Use equipment for eye protection tested and approved under appropriate government standards such as NIOSH (US) or EN 166(EU).
Skin protection: Handle with gloves.
Body Protection: Choose body protection in relation to its type, to the concentration and amount of dangerous substances, and to the specific work-place.
Respiratory protection: Respiratory protection is not required. Where protection from nuisance levels of dusts are desired, use type N95 (US) or type P1 (EN 143) dust masks. Use respirators and components tested and approved under appropriate government standards such as NIOSH (US) or CEN (EU).
독성 정보
Environmental Fate
TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 10(SRC), determined from a structure estimation method(2), indicates that isophthalaldehyde is expected to have very high mobility in soil(SRC). Volatilization of isophthalaldehyde from moist soil surfaces is not expected(SRC) given an estimated Henry's Law constant of 3.4X10-8 atm-cu m/mole(SRC), developed using a fragment constant estimation method(2). Isohthalaldehyde is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 7.8X10-3 mm Hg at 25 °C(SRC), determined from a fragment constant method(2). Biodegradation data in soil were not available(SRC, 2018).
AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 10(SRC), determined from a structure estimation method(2), indicates that isophthalaldehyde is not expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is not expected(3) based upon an estimated Henry's Law constant of 3.4X10-8 atm-cu m/mole(SRC), developed using a fragment constant estimation method(2). Isophthalaldehyde is not expected to undergo hydrolysis in the environment due to the lack of functional groups that hydrolyze under environmental conditions(3). According to a classification scheme(4), an estimated BCF of 4(SRC), from an estimated log Kow of 1.43(2) and a regression-derived equation(2), suggests the potential for bioconcentration in aquatic organisms is low. Biodegradation data in water were not available(SRC, 2018).
ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), isophthalaldehyde, which has an estimated vapor pressure of 7.8X10-3 mm Hg at 25 °C(SRC), determined from a fragment constant method(2), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase isophthalaldehyde is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals(SRC); the half-life for this reaction in air is estimated to be 11 hours(SRC), calculated from its rate constant of 3.4X10-11 cu cm/molecule-sec at 25 °C(SRC) that was derived using a structure estimation method(2). Based on structural analogy with o-phthalaldehyde, which has an absorption peak at 297 nm(3), isophthalaldehyde may be susceptible to direct photolysis by sunlight(SRC).
Soil Adsorption/Mobility
Using a structure estimation method based on molecular connectivity indices(1), the Koc of isophthalaldehyde can be estimated to be 10(SRC). According to a classification scheme(2), this estimated Koc value suggests that isophthalaldehyde is expected to have very high mobility in soil(SRC).
Environmental Bioconcentration
An estimated BCF of 4 was calculated in fish for isophthalaldehyde(SRC), using an estimated log Kow of 1.43(1) and a regression-derived equation(1). According to a classification scheme(2), this BCF suggests the potential for bioconcentration in aquatic organisms is low.
Volatilization from Water/Soil
The Henry's Law constant for isophthalaldehyde is estimated as 3.4X10-8 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that isophthalaldehyde is expected to be essentially nonvolatile from water and moist soil surfaces(2). Isophthalaldehyde is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 7.8X10-3 mm Hg(SRC), determined from a fragment constant method(1).
Environmental Abiotic Degradation
The rate constant for the vapor-phase reaction of isophthalaldehyde with photochemically-produced hydroxyl radicals has been estimated as 3.4X10-11 cu cm/molecule-sec at 25 °C(SRC) using a structure estimation method(1). This corresponds to an atmospheric half-life of about 11 hours at an atmospheric concentration of 5X10+5 hydroxyl radicals per cu cm(1). Isohthalaldehyde is not expected to undergo hydrolysis in the environment due to the lack of functional groups that hydrolyze under environmental conditions(2). Based on structural analogy with o-phthalaldehyde, which has an absorption peak at 297 nm(3), isophthalaldehyde may be susceptible to direct photolysis by sunlight(SRC).
Probable Routes of Human Exposure
Occupational exposure to isophthalaldehyde may occur through dermal contact with this compound at workplaces where isophthalaldehyde is produced or used. Use data indicate that the general population is not likely to be exposed to isophthalaldehyde. (SRC)
Environmental Fate/Exposure Summary
Isophthalaldehyde's production and use as a laboratory chemical may result in its release to the environment through various waste streams. If released to air, an estimated vapor pressure of 7.8X10-3 mm Hg at 25 °C indicates isophthalaldehyde will exist solely as a vapor in the atmosphere. Vapor-phase isophthalaldehyde will be degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals; the half-life for this reaction in air is estimated to be 11 hours. Based on structural analogy with o-phthalaldehyde, which has an absorption peak at 297 nm, isophthalaldehyde may be susceptible to direct photolysis by sunlight. If released to soil, isophthalaldehyde is expected to have very high mobility based upon an estimated Koc of 10. Volatilization from moist soil surfaces is not expected to be an important fate process based upon an estimated Henry's Law constant of 3.4X10-8 atm-cu m/mole. Biodegradation data in soil or water were not available. If released into water, isophthalaldehyde is not expected to adsorb to suspended solids and sediment based upon the estimated Koc. Volatilization from water surfaces is not expected to be an important fate process based upon this compound's estimated Henry's Law constant. An estimated BCF of 4 suggests the potential for bioconcentration in aquatic organisms is low. Hydrolysis is not expected to be an important environmental fate process since this compound lacks functional groups that hydrolyze under environmental conditions (pH 5 to 9). Occupational exposure to isophthalaldehyde may occur through dermal contact with this compound at workplaces where isophthalaldehyde is produced or used. Use data indicate that the general population is not likely to be exposed to isophthalaldehyde. (SRC)
Antidote and Emergency Treatment
/SRP:/ Immediate first aid: Ensure that adequate decontamination has been carried out. If patient is not breathing, start artificial respiration, preferably with a demand-valve resuscitator, bag-valve-mask device, or pocket mask, as trained. Perform CPR as necessary. Immediately flush contaminated eyes with gently flowing water. Do not induce vomiting. If vomiting occurs, lean patient forward or place on left side (head-down position, if possible) to maintain an open airway and prevent aspiration. Keep patient quiet and maintain normal body temperature. Obtain medical attention. /Aldehydes and Related Compounds/
/SRP:/ Basic treatment: Establish a patent airway (oropharyngeal or nasopharyngeal airway, if needed). Suction if necessary. Watch for signs of respiratory insufficiency and assist ventilations if necessary. Aggressive airway management may be necessary. Administer oxygen by nonrebreather mask at 10 to 15 L/min. Anticipate seizures and treat if necessary ... . Monitor for shock and treat if necessary ... . Monitor for pulmonary edema and treat if necessary ... . For eye contamination, flush eyes immediately with water. Irrigate each eye continuously with 0.9% saline (NS) during transport ... . Do not use emetics. For ingestion, rinse mouth and administer 5 mL/kg up to 200 mL of water for dilution if the patient can swallow, has a strong gag reflex, and does not drool. Administer activated charcoal ... . /Aldehydes and Related Compounds/
/SRP:/ Advanced treatment: Consider Consider orotracheal or nasotracheal intubation for airway control in the patient who is unconscious, has severe pulmonary edema, or is in severe respiratory distress. Intubation should be considered at the first sign of upper airway obstruction caused by edema. Positive-pressure ventilation techniques with a bag valve mask device may be beneficial. Consider drug therapy for pulmonary edema ... . Consider administering a beta agonist such as albuterol for severe bronchospasm ... . Start IV administration of D5W /SRP: "To keep open", minimal flow rate/. Use 0.9% saline (NS) or lactated Ringer's (LR) if signs of hypovolemia are present. For hypotension with signs of hypovolemia, administer fluid cautiously. Consider vasopressors if patient is hypotensive with a normal fluid volume. Watch for signs of fluid overload ... . Treat seizures with diazepam (Valium) or lorazepam (Ativan) ... . Use proparacaine hydrochloride to assist eye irrigation ... . /Aldehydes and Related Compounds/
안전 데이터
- wgk
- 3
- rtecs
- NT1981000
- HS 번호
- 29122900
- safety_code
- 22-24/25
- 스토리지 클래스
- 13 - Non Combustible Solids
- 유해 물질 데이터
- 626-19-7(Hazardous Substances Data)
화학 및 산업
용도 및 제조
응용 분야
용도Isophthalaldehyde is used in the synthesis of binuclear ruthenium complex. It participates in base-catalyzed Knoevenagel condensation reaction.
일반 설명Isophthalaldehyde participates in base-catalyzed Knoevenagel condensation reaction.
상·하류 제품 정보
하류 제품
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