3,5-Dihydroxybenzoic Acid (HCID 7424)

名称と識別子

優先名称: 3,5-Dihydroxybenzoic Acid
IUPAC: 3,5-dihydroxybenzoic acid
現地名: 3,5-ジヒドロキシ安息香酸
英語名: 3,5-Dihydroxybenzoic acid
分子式: C7H6O4
分子量: 154.12

名称と別名

3,5-DIHYDROXYBENZOIC ACID99-10-5alpha-Resorcylic acid5-CarboxyresorcinolBenzoic acid, 3,5-dihydroxy-NSC 229482WC5LMO6L1NSC-22948DTXSID8059184CHEBI:39912RefChem:486870DTXCID3049093

名称をさらに表示

3,5-ジヒドロキシ安息香酸3,5-ジヒドロキシベンゼンカルボン酸α-レソルシル酸α-レゾルシル酸α-レソルシン酸3，5ジヒドロキシ安息香酸α-レゾルシン酸(3,5-ジヒドロキシ安息香酸)3,5‐ジヒドロキシ安息香酸α-Resorcylic acidDOHBA3,5-DihydroxybenzoicTerbutaline Impurity ATerbutaline Sulfate Impurity A5-DHBA

202-730-7a-resorcylic acid3,5-DIHYDROXYBENZOATE3,5-Dihydroxybenzoicacid.alpha.-Resorcylic acidMFCD000025123,5-DHBATerbutaline EP Impurity A

データベース識別子

CAS: 99-10-5
PubChem CID: 7424
DTXSID: DTXSID8059184
ChEMBL: CHEMBL95308
ChEBI: CHEBI:39912
UNII: 2WC5LMO6L1
EC Number: 202-730-7
Nikkaji: J4.961A

物性

構造計算による物性

XLogP: 0.9
極性表面積: 77.8 Å²
水素結合供与体数: 3
水素結合受容体数: 4
回転可能結合数: 1
重原子数: 11
形式電荷: 0
複雑度: 147

実験および物理化学的性質

LogP0.86

Melting Point237 °C

Vapor Pressure0.0000021 [mmHg]

Physical Description · 2 件

Beige powder; [Sigma-Aldrich MSDS]

Solid

Kovats Retention Index1617

物理化学的性質

融点: 236 · 236-238 °C (dec.) (lit.)
沸点: 237.46 °C · 237.46°C (rough estimate)
比重(密度): 1.3725 · 1.3725 (rough estimate)
屈折率: 1.64 · 1.6400 (estimate)
闪点: 200 °C · 200 °C
貯蔵温度: 30 °C · Store below +30°C.
溶解性: 50 mg/mL、95% · 50 mg/mL、95% エタノールに可溶。
酸解離定数(Pka): 4.04 · 4.04(at 25℃)
外見: 粉
色: オフホワイトからベージュ
PH: 2.3 · 2.3 (10g/l, H2O, 25℃)
水溶解度: 84 g/L · 84g/L（20℃）
BRN: 2207864 · 2207864
InChI: 1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11)
InChIKey: UYEMGAFJOZZIFP-UHFFFAOYSA-N
SMILES: OC(=O)c1cc(O)cc(O)c1
LogP: 0.86 · 0.860
CAS データベース: 99 · 99-10-5(CAS DataBase Reference)
EPAの化学物質情報: 3 · Benzoic acid, 3,5-dihydroxy- (99-10-5)

化学的性質

化学的特性white to light yellow crystal powder

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (98.1%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (98.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (90.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 53 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Regulatory Information · 3 件

Chemical: Benzoic acid, 3,5-dihydroxy-

Status: Active Update: 08-11-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/34258

Benzoic acid, 3,5-dihydroxy-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment

Hazards SummaryIntravenous LD50 (mouse) = 2,000 mg/kg; [RTECS] A skin and strong eye irritant; [Sigma-Aldrich MSDS]

Hazard Classes and CategoriesSkin Irrit. 2 (98.1%)；Eye Irrit. 2A (98.1%)；STOT SE 3 (90.6%)

法規制情報

Regulatory Information · 3 件

Chemical: Benzoic acid, 3,5-dihydroxy-

Status: Active Update: 08-11-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/34258

Benzoic acid, 3,5-dihydroxy-: Does not have an individual approval but may be used under an appropriate group standard

安全データ

wgk: 1
tsca: TSCA listed
rtecs: VH3708000
毒性: LD50 orally in Rabbit: 4160 mg/kg
hs_code: 29182990
risk_code: 36/37/38
化審法: (3)-1616
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36-37/39
自然発火温度: >500 °C DIN 51794
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

UsesSynthetic Polymer MALDI Matrix Compounds

General Manufacturing InformationBenzoic acid, 3,5-dihydroxy-: ACTIVE

応用分野

用途有機合成原料。

使用3,5-Dihydroxybenzoic Acid is a metabolite of alkylresorcinol in human urine and plasma. 3,5-Dihydroxybenzoic Acid is also used as biomarker of whole grain wheat and rye.

上流・下流製品情報

上流原料

発煙硫酸安息香酸硫酸水素

下流製品

3,5-ジメトキシ安息香酸 5-ペンチル-1,3-ベンゼンジオール 3,5-ジメトキシ安息香酸メチル 2-(3,5-ジヒドロキシフェニル)酢酸メチル 3,5-ジヒドロキシ-4-ヨード安息香酸メチル 3,5-ジメトキシベンゾイルクロリド 3,5-ジベンジルオキシ安息香酸メチル 3,5-ジメトキシベンジルクロリド 3,5-ジアセトキシ安息香酸 3,5-ビス[(トリメチルシリル)オキシ]安息香酸メチル

サプライヤー50 社

国药集团化学试剂有限公司86-21-63210123 · [email protected]

北京华美互利生物化工010-56205725 · [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]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

補足説明

定義ChEBI: A dihydroxybenzoic acid in which the hydroxy groups are located at positions 3 and 5.

3,5-ジヒドロキシ安息香酸

基本情報