기본 정보
- 표준 SMILES
COC(=O)c1ccc(C=O)cc1- InChIKey
FEIOASZZURHTHB-UHFFFAOYSA-N- 분자식
- C9H8O3
- 평균 분자량
- 164.16 g/mol
- 단동위원소 질량
- 164.04734412
개요
Methyl-p-formylbenzoate appears as needles (in water) or white powder. (NTP, 1992)
이름 및 식별자
- 우선 이름
- Methyl 4-Formylbenzoate
- IUPAC
- methyl 4-formylbenzoate
- 영어명
- Methyl 4-formylbenzoate
- 분자식
- C9H8O3
- 분자량
- 164.16
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
1571-08-0- PubChem CID
- 15294
- DTXSID
DTXSID4025610- ChEMBL
CHEMBL1607943- UNII
- NH766742VV
- EC Number
- 216-385-5
- Nikkaji
- J47.044I
물성
구조 계산 물성
- XLogP
- 1.7
- 극성 표면적
- 43.4 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 12
- 형식 전하
- 0
- 복잡도
- 169
실험 및 물리화학적 성질
Physical Description
Methyl-p-formylbenzoate appears as needles (in water) or white powder. (NTP, 1992)
Other Solid
White solid; [CAMEO] Powder; [MSDSonline]
물리화학적 성질
- 녹는점
- 59 · 59-63 °C (lit.)
- 끓는 점
- 265 °C · 265 °C (lit.)
- 밀도
- 1 · 1,2 g/cm3
- 굴절률
- 1.526 · 1.5260 (estimate)
- 인화점
- 144 °C · 144 °C
- 저장 조건
- 30 °C · Store below +30°C.
- 용해도
- 0.1 g/mL, · 메탄올: 0.1 g/mL, 투명
- 물리적 상태
- 결정질 분말 또는 덩어리
- 색상
- 흰색에서 크림색 또는 약간 녹색
- 수용성
- 불용성
- BRN
- 775895 · 775895
- 안정성
- 안정적이지만 공기에 민감할 수도 있습니다. 타기 쉬운. 강한 산화제와 호환되지 않습니다.
- InChI
- 1S/C9H8O3/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-6H,1H3
- InChIKey
- FEIOASZZURHTHB-UHFFFAOYSA-N
- SMILES
- [H]C(=O)c1ccc(cc1)C(=O)OC
- LogP
- 2.05 · 2.050 (est)
- NIST
- 4 · 4-HC(O)-C6H4-COOCH3(1571-08-0)
- EPA
- 4 · Benzoic acid, 4-formyl-, methyl ester (1571-08-0)
화학적 성질
white crystalline powder
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 53.3% (8 of 15) of all reports.
Warning
H302 (13.3%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 15 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Benzoic acid, 4-formyl-, methyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzoic acid, 4-formyl-, methyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 29-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24821
Benzoic acid, 4-formyl-, methyl ester: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Reactivity Profile
METHYL-P-FORMYLBENZOATE is an aldehyde/ester. Aldehydes are frequently involved in self-condensation or polymerization reactions. These reactions are exothermic; they are often catalyzed by acid. Aldehydes are readily oxidized to give carboxylic acids. Flammable and/or toxic gases are generated by the combination of aldehydes with azo, diazo compounds, dithiocarbamates, nitrides, and strong reducing agents. Aldehydes can react with air to give first peroxo acids, and ultimately carboxylic acids. These autoxidation reactions are activated by light, catalyzed by salts of transition metals, and are autocatalytic (catalyzed by the products of the reaction). The addition of stabilizers (antioxidants) to shipments of aldehydes retards autoxidation. Esters react with acids to liberate heat along with alcohols and acids. Strong oxidizing acids may cause a vigorous reaction that is sufficiently exothermic to ignite the reaction products. Heat is also generated by the interaction of esters with caustic solutions. Flammable hydrogen is generated by mixing esters with alkali metals and hydrides.
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.
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.
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)
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- HS 번호
- 29183000
- risk_code
- 36/37/38-20/21/22
- hazard_code
- Xn,Xi
- safety_code
- 22-24/25
- 위험 참고 사항
- Irritant
- 자연 발화 온도
- 240°C
- 스토리지 클래스
- 11 - Combustible Solids
- 유해 물질 데이터
- 1571-08-0(Hazardous Substances Data)
화학 및 산업
용도 및 제조
Uses
Used to make dimethyl terephthalate; [HSDB]
CHEM INT (UNISOLATED) FOR DIMETHYL TEREPHTHALATE
U.S. Exports
(1979) No Data
(1981) No Data
U.S. Imports
(1979) No Data
(1981) No Data
U.S. Production
2023: 500,000 - <1,000,000 lb
(1977) AT LEAST 4.54X10+8 GRAMS (UNISOLATED)
(1981) No Data
General Manufacturing Information
All Other Basic Organic Chemical Manufacturing
Benzoic acid, 4-formyl-, methyl ester: ACTIVE
응용 분야
용도Methyl 4-formylbenzoate is used in the preparation of dimethyl terephthalate. It is also used as an active pharmaceutical ingredient intermediate and fluorescent brightener intermediate.
일반 설명Needles (in water) or white powder.
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
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