Methyl 4-Formylbenzoate

HCID 15294CAS 1571-08-0

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

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 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

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 · 3건

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.

화학적 성질

white crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 5건

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 · 3건

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 · 1건

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

Fire FightingFires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
First Aid · 1건

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 · 1건

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) · 1건

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

화학 및 산업

용도 및 제조

Uses · 2건

Used to make dimethyl terephthalate; [HSDB]

CHEM INT (UNISOLATED) FOR DIMETHYL TEREPHTHALATE

U.S. Exports · 2건

(1979) No Data

(1981) No Data

U.S. Imports · 2건

(1979) No Data

(1981) No Data

U.S. Production · 3건

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

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.

공급사50 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
北京安司莫森技术有限公司010-82954736 13391601435 · [email protected]
科瑞迪化学400-821-5857 021-64326257 · [email protected]

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508건

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