Methyl 4-Formylbenzoate
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기본 정보
- CAS
1571-08-0- 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
METHYL 4-FORMYLBENZOATE1571-08-04-CarbomethoxybenzaldehydeMethyl p-formylbenzoateBenzoic acid, 4-formyl-, methyl esterMethyl terephthalaldehydate4-(Methoxycarbonyl)benzaldehydep-Carbomethoxybenzaldehyde4-Formylbenzoic Acid Methyl EsterMethyl-p-formyl benzoateMethyl terephthaldehydateMethyl benzaldehyde-4-carboxylate
이름 더 보기
AKOS BBS-00003165TIMTEC-BB SBB008362Methyl 4-formylbenzoOTAVA-BB BB7018801965Mehyl4-FormylbenzoateMethyl-4-formylbenzoat
p-Formylbenzoic acid methyl esterTerephthalaldehydic acid, methyl ester4-Carboxybenzaldehyde methyl ester2-MethoxycarbonylbenzaldehydeHSDB 5842NSC 28459CCRIS 6063DTXSID4025610
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 물성보충 중
- 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
Chemical ClassesOther Classes -> Benzaldehydes
Solubilityless than 1 mg/mL at 72 °F (NTP, 1992)
Boiling Point509 °F at 760 mmHg (NTP, 1992)
Melting Point140 to 144 °F (NTP, 1992)
Vapor Pressure0.0099 [mmHg]
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
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
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.
Fire HazardsFlash point data for this compound are not available. It is probably combustible. (NTP, 1992)
Hazards SummaryMay form peroxides; [CAMEO] An irritant; [MSDSonline]
Reactive GroupAldehydes
Reactivity AlertsPeroxidizable Compound
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.
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
Industry UsesNot Known or Reasonably Ascertainable
Methods of ManufacturingPRODUCED AS AN UNISOLATED INTERMEDIATE IN PROCESS FOR MAKING DIMETHYL TEREPHTHALATE FROM P-XYLENE BY SUCCESSIVE OXIDATIONS & ESTERIFICATIONS
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
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