2,5-ジヒドロキシベンズアルデヒド

2,5-Dihydroxybenzaldehyde

HCID 70949CAS 1194-98-5

基本情報

標準SMILES
O=Cc1cc(O)ccc1O
InChIKey
CLFRCXCBWIQVRN-UHFFFAOYSA-N
分子式
C7H6O3
平均分子量
138.12 g/mol
単同位体質量
138.03169405

概要

2,5-dihydroxybenzaldehyde is a dihydroxybenzaldehyde carrying hydroxy groups at positions 2 and 5. It has a role as a mouse metabolite, a Penicillium metabolite and a human metabolite.

名称と識別子

優先名称
2,5-Dihydroxybenzaldehyde
IUPAC
2,5-dihydroxybenzaldehyde
現地名
2,5-ジヒドロキシベンズアルデヒド
英語名
2,5-Dihydroxybenzaldehyde
分子式
C7H6O3
分子量
138.12

名称と別名

2,5-Dihydroxybenzaldehyde1194-98-5GentisaldehydeBenzaldehyde, 2,5-dihydroxy-Gentisate aldehyde0Q83HDS90WCHEBI:28508NSC-72387DTXSID1061601RefChem:82873DTXCID9033503214-789-6
名称をさらに表示
2,5-ジヒドロキシベンズアルデヒドゲンチスアルデヒドシアノヒドロキノンゲンチシンアルデヒド2,5‐ジヒドロキシベンズアルデヒド2,5-ジヒドロキシベンズアルデヒド, 98+%ゲンチシン酸アルデヒド2-ホルミルヒドロキノンゲンチサートアルデヒドNSC 72387CyanohydroquinoneGENTISIC ALDEHYDE2,5-Dihydroxybenzald
MFCD00003333FORMYLHYDROQUINONE5-hydroxysalicylaldehyde2,5-dihydroxy-benzaldehydeCHEMBL243186GentisinaldehydeUNII-0Q83HDS90WBenzaldehyde, 2,5-dihydroxy-; Gentisaldehyde (6CI,7CI,8CI); 2,5-Dihydroxybenzaldehyde; 5-Hydroxysalicylaldehyde; Formylhydroquinone; NSC 72387

データベース識別子

CAS
1194-98-5
PubChem CID
70949
DTXSID
DTXSID1061601
ChEMBL
CHEMBL243186
ChEBI
CHEBI:28508
UNII
0Q83HDS90W
EC Number
214-789-6
Nikkaji
J7.451I

物性

構造計算による物性

XLogP
1.2
極性表面積
57.5 Ų
水素結合供与体数
2
水素結合受容体数
3
回転可能結合数
1
重原子数
10

実験および物理化学的性質

LogP · 2 件

0.54

0.54

Solubility1.38E+04 mg/L @ 25 °C (exp)
Melting Point100.00 to 103.00 °C. @ 760.00 mm Hg
Physical DescriptionSolid
Collision Cross Section119.54 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

物理化学的性質

融点
97 · 97-99 °C (lit.)
沸点
213.5 °C · 213.5°C (rough estimate)
比重(密度)
1.2667 · 1.2667 (rough estimate)
屈折率
1.4797 · 1.4797 (estimate)
貯蔵温度
30 °C · Store below +30°C.
溶解性
13.8 g/l · 13.8g/l 可溶

化学的性質

化学的特性yellow to khaki-green 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, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 50 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 InformationBenzaldehyde, 2,5-dihydroxy-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk
3
tsca
TSCA listed
hs_code
29124990
risk_code
36/37/38-43
hazard_code
Xi
hazard_note
Irritant

化学と産業

用途と製造

General Manufacturing InformationBenzaldehyde, 2,5-dihydroxy-: INACTIVE

応用分野

使用2,5-Dihydroxybenzaldehyde (cas# 1194-98-5) is a compound useful in organic synthesis.

調製方法 · 1 件

製造方法Add 80 mmol of dry paraformaldehyde to a mixture of 12 mmol of the phenol derivative and 2.5 mmol of MgO nanocrystalline (0.1 g). Expose the resulting mixture under microwave irradiation with a power of 650 W. Monitor the progress of the reaction by thin layer chromatography (TLC) developed by n-hexane : ethyl acetate (8 : 2). Add 100 mL of sulfuric acid (15% w/w) to the reaction mixture and heated at 50 °C for 15 min. Cool the reaction mixture to room temperature. Extract the product by dichloromethane (2 x 50 mL). Dry the organic layer over anhydrous magnesium sulphate. Evaporate the solution resulting from filtration to obtain the crude product. Purify the other product by column chromatography using n-hexane : ethyl acetate (95 : 5 to 70 : 30).

サプライヤー50 社

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
INTATRADE GmbH+49 3493/605464 · [email protected]
韶远科技(上海)有限公司021-50795510 4000665055 · [email protected]
科瑞迪化学400-821-5857 021-64326257 · [email protected]

補足説明

定義ChEBI: 2,5-dihydroxybenzaldehyde is a dihydroxybenzaldehyde carrying hydroxy groups at positions 2 and 5. It has a role as a Penicillium metabolite, a mouse metabolite and a human metabolite.

関連反応

28 件

関連ノート

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