4-Formylbenzoic acid (HCID 12088)

概要

4-formylbenzoic acid is a member of the class of benzoic acids that is benzoic acid substituted by a formyl group at position 4. It has a role as a plant metabolite. It is a member of benzaldehydes, a member of benzoic acids and a monocarboxylic acid. It is a conjugate acid of a 4-formylbenzoate.

名称と識別子

優先名称: 4-Formylbenzoic acid
IUPAC: 4-formylbenzoic acid
現地名: テレフタルアルデヒド酸
英語名: 4-Formylbenzoic acid
分子式: C8H6O3
分子量: 150.13

名称と別名

4-FORMYLBENZOIC ACID4-Carboxybenzaldehyde619-66-9Terephthalaldehydic acidBenzoic acid, 4-formyl-p-Formylbenzoic acidp-CarboxybenzaldehydeTerephthaldehydic acidpara-carboxybenzaldehydeDTXSID3027249p-benzoic acid aldehydeUES4QRK36E

名称をさらに表示

テレフタルアルデヒド酸カルボキシベンズアルデヒド4-ホルミル安息香酸P-ホルミル安息香酸p-フタルアルデヒド酸4-カルボキシベンズアルデヒド4‐カルボキシベンズアルデヒド4-Formylbenzoic acid Vetec(TM) reagent grade, 97%4-FormyLCarboxybenzaldehydeNSC 15797AKOS BBS-00003246ForMylbenzoic aci

NSC-15797TEREPHTHALALDEHYDE ACIDCHEBI:191179RefChem:1113398210-607-4MFCD000069514-Formyl-benzoic acidHSDB 5719

データベース識別子

CAS: 619-66-9
PubChem CID: 12088
DTXSID: DTXSID3027249
ChEMBL: CHEMBL113897
ChEBI: CHEBI:191179
UNII: UES4QRK36E
EC Number: 210-607-4
Nikkaji: J95.030K

物性

構造計算による物性

XLogP: 1.8
極性表面積: 54.4 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 11
形式電荷: 0
複雑度: 157

実験および物理化学的性質

Chemical ClassesOther Classes -> Benzoic Acid Derivatives

SolubilitySLIGHTLY SOLUBLE IN HOT WATER; VERY SOLUBLE IN ALCOHOL; SOLUBLE IN ETHER AND IN CHOLROFORM

Boiling PointSUBLIMES BEFORE REACHING BOILING POINT

Melting Point256 °C

Vapor Pressure0.000375 [mmHg]

Physical DescriptionWhite powder; [MSDSonline]

物理化学的性質

融点: 247 °C · 247 °C(lit.)
沸点: 231.65 °C · 231.65°C (rough estimate)
比重(密度): 1.2645 · 1.2645 (rough estimate)
屈折率: 1.45 · 1.4500 (estimate)
貯蔵温度: 30 °C · Store below +30°C.
溶解性: DMSO
外見: 微結晶性粉末
酸解離定数(Pka): 3.77 · 3.77(at 25℃)
色: 黄色
PH: 3.5 · 3.5 (1g/l, H2O, 20℃)
水溶解度: 水、メタノール、DMSO、エーテル、クロロホルムに可溶。
BRN: 471734 · 471734
InChI: 1S/C8H6O3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H,(H,10,11)
InChIKey: GOUHYARYYWKXHS-UHFFFAOYSA-N
SMILES: [H]C(=O)c1ccc(cc1)C(O)=O
CAS データベース: 619 · 619-66-9(CAS DataBase Reference)
NISTの化学物質情報: 4 · Benzoic acid, 4-formyl-(619-66-9)
EPAの化学物質情報: 4 · Benzoic acid, 4-formyl- (619-66-9)

化学的性質

化学的特性Yellowish fine crystalline powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): 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 54 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

Status: Active Update: 20-01-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/18952

Benzoic acid, 4-formyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryAn irritant; [MSDSonline]

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

毒性情報

Non-Human Toxicity Excerpts · 1 件

INTERACTIONS OF P-CARBOXYBENZALDEHYDE WITH RAT LIVER MITOCHONDRIA WAS EXAMINED IN VITRO. ALTHOUGH PYRUVATE/MALEATE- & SUCCINATE-MEDIATED RESPIRATION, AS WELL AS THAT MEDIATED BY OTHER CITRIC ACID CYCLE INTERMEDIATES, WERE INHIBITED, CYTOCHROME C OXIDASE WAS NOT INHIBITED.

安全データ

wgk: 3
tsca: TSCA listed
rtecs: WZ0440000
hs_code: 29183000
risk_code: 36/37/38-33
化審法: (3)-1670
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36-24/25
ストレージクラス: 11 - Combustible Solids
有毒物質データの: 619-66-9(Hazardous Substances Data)

化学と産業

用途と製造

General Manufacturing InformationBenzoic acid, 4-formyl-: ACTIVE

応用分野 · 4 件

用途有機合成原料。

説明4-Formylbenzoic acid, also known as 4-Carboxybenzaldehyde, is a white crystalline powder with a molecular formula of C8H5O3. It is insoluble in water but can be dissolved in DMF. This compound has the ability to undergo esterification reactions and alcohol-aldehyde condensation reactions with alcohols. 4-Formylbenzoic acid is a metabolite of aldehydes. It is an important intermediate for organic synthesis, widely used in medicine, pesticides, coatings, liquid crystal raw materials, polymer materials and perfume raw materials.

使用4-Formylbenzoic acid is usually used as reagent during esterification of 2,2,6,6-tetramethyl-4-oxopiperidinyl-1-oxyl to yield 4-hydroxy-2,2,6,6-tetramethylpiperidine-1-oxyl 4-formylbenzoate.

一般的な説明4-Formylbenzoic acid is an important intermediate in the synthesis of terepthalic acid. It reacts with barium carbonate to yield two-dimensional barium(II) coordination polymer.