テレフタルアルデヒド酸メチル

Methyl 4-Formylbenzoate

HCID 15294

基本情報

CAS
1571-08-0
標準SMILES
COC(=O)c1ccc(C=O)cc1
InChIKey
FEIOASZZURHTHB-UHFFFAOYSA-N
分子式
C9H8O3
平均分子量
164.16 g/mol
単同位体質量
164.04734412

概要

Methyl-p-formylbenzoate appears as needles (in water) or white powder. (NTP, 1992)

名称と識別子

優先名称
Methyl 4-Formylbenzoate
IUPAC
methyl 4-formylbenzoate
現地名
テレフタルアルデヒド酸メチル
英語名
Methyl 4-formylbenzoate
分子式
C9H8O3
分子量
164.16

名称と別名

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
名称をさらに表示
テレフタルアルデヒド酸メチル4-ホルミル安息香酸メチル4-(メトキシカルボニル)ベンズアルデヒドp-ホルミル安息香酸メチル4‐ホルミル安息香酸メチル4-ホルミル安息香酸メチル, 98+%4-ホルミル安息香酸メチルエステルメチル 4-ホルミルベンゾアート4-カルボメトキシベンズアルデヒド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

データベース識別子

CAS
1571-08-0
PubChem CID
15294
DTXSID
DTXSID4025610
ChEMBL
CHEMBL1607943
UNII
NH766742VV
EC Number
216-385-5
Nikkaji
J47.044I

物性

構造計算による物性

XLogP
1.7
極性表面積
43.4 Ų
水素結合供与体数
0
水素結合受容体数
3
回転可能結合数
3
重原子数
12

実験および物理化学的性質

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 · 3 件

Methyl-p-formylbenzoate appears as needles (in water) or white powder. (NTP, 1992)

Other Solid

White solid; [CAMEO] Powder; [MSDSonline]

物理化学的性質

融点
59 · 59-63 °C (lit.)
沸点
265 °C · 265 °C (lit.)
比重(密度)
1 · 1,2 g/cm3
屈折率
1.526 · 1.5260 (estimate)
闪点
144 °C · 144 °C
貯蔵温度
30 °C · Store below +30°C.

化学的性質

化学的特性white crystalline powder

安全と法規制

GHS分類

GHS Classification · 5 件

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.

危険有害性情報

Regulatory Information · 3 件

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 · 1 件

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.

安全と保護具

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

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 · 1 件

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) · 1 件

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)

安全データ

wgk
2
tsca
TSCA listed
hs_code
29183000
risk_code
36/37/38-20/21/22
化審法
(3)-1661
hazard_code
Xn,Xi

化学と産業

用途と製造

Uses · 2 件

Used to make dimethyl terephthalate; [HSDB]

CHEM INT (UNISOLATED) FOR DIMETHYL TEREPHTHALATE

U.S. Exports · 2 件

(1979) No Data

(1981) No Data

U.S. Imports · 2 件

(1979) No Data

(1981) No Data

U.S. Production · 3 件

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
応用分野 · 3 件

用途有機合成原料。

使用Methyl 4-formylbenzoate is used in the preparation of dimethyl terephthalate. It is also used as an active pharmaceutical ingredient intermediate and fluorescent brightener intermediate.

一般的な説明Needles (in water) or white powder.

サプライヤー100 社

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関連反応

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