テレフタルアルデヒド酸
4-Formylbenzoic acid
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基本情報
- CAS
619-66-9- 標準SMILES
O=Cc1ccc(C(=O)O)cc1- InChIKey
GOUHYARYYWKXHS-UHFFFAOYSA-N- 分子式
- C8H6O3
- 平均分子量
- 150.13 g/mol
- 単同位体質量
- 150.03169405
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-carboxybenzaldehydep-benzoic acid aldehydeDTXSID3027249UES4QRK36E
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
TEREPHTHALALDEHYDE ACIDNSC-15797CHEBI:191179RefChem:1113398210-607-4MFCD000069514-CARBOXYLBENZALDEHYDE4-Formyl-benzoic acid
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補完中
- XLogP
- 1.8
- 極性表面積
- 54.4 Ų
- 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
LogP1.52
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
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
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
REACH registered substance: 4-formylbenzoic acid (EC: 210-607-4)
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
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
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.
上流・下流製品情報
上流原料
下流製品
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