3-Methoxybenzoic Acid (HCID 11461)

名称と識別子

優先名称: 3-Methoxybenzoic Acid
IUPAC: 3-methoxybenzoic acid
現地名: m-アニス酸
英語名: 3-Methoxybenzoic acid
分子式: C8H8O3
分子量: 152.15

名称と別名

3-METHOXYBENZOIC ACID586-38-9m-Anisic acidm-Methoxybenzoic acidBenzoic acid, 3-methoxy-3-Anisic acidE2I36FH6QZFEMA NO. 3944NSC-9264NSC-27014DTXSID2060410CHEBI:88458

名称をさらに表示

m-アニス酸m-メトキシ安息香酸3-メトキシ安息香酸mメトキシ安息香酸M‐アニス酸RMA-108FEMA 3944NSC 27014AURORA 4252m-Anisc Acidm-AnisicAcid>

RefChem:94631DTXCID7042437209-574-9MFCD00002499NSC 9264EINECS 209-574-93-methoxylbenzoic acid3-methoxy benzoic acid

データベース識別子

CAS: 586-38-9
PubChem CID: 11461
DTXSID: DTXSID2060410
ChEMBL: CHEMBL22425
ChEBI: CHEBI:88458
UNII: E2I36FH6QZ
EC Number: 209-574-9
Nikkaji: J6.737G

物性

構造計算による物性

XLogP: 2
極性表面積: 46.5 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: 144

実験および物理化学的性質

LogP2.02

Solubility · 2 件

soluble in boiling water, organic solvents

freely soluble (in ethanol)

Boiling Point · 2 件

170.00 to 172.00 °C. @ 10.00 mm Hg

170-172 °C

Melting Point110.5 °C

Vapor Pressure0.0015 [mmHg]

Physical Description · 3 件

White odorless powder; [Alfa Aesar MSDS]

Solid

white crystals, practically odourless

物理化学的性質

融点: 105 · 105-107 °C (lit.)
沸点: 170 · 170-172 °C/10 mmHg (lit.)
比重(密度): 1.2143 · 1.2143 (rough estimate)
屈折率: 1.4945 · 1.4945 (estimate)
FEMA: 3944 · 3944 | 3-METHOXYBENZOIC ACID
闪点: 170 · 170-172°C/10mm
貯蔵温度: Sealed in dry,Room Temperature
溶解性: 95 %エタノール:可溶50mg/mL、透明、無色～微黄色 · 95%エタノール:可溶50mg/mL、透明、無色～微黄色
外見: 粉
酸解離定数(Pka): 4.1 · 4.10(at 25℃)
色: オフホワイトから少し黄みがかったベージュ
由来生物: synthetic
水溶解度: 95 % · 95% エタノール (50 mg/ml)、水 (2 mg/ml、25°C)、メタノールに可溶。
JECFA Number: 882 · 882
BRN: 508838 · 508838
InChI: 1S/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)
InChIKey: XHQZJYCNDZAGLW-UHFFFAOYSA-N
SMILES: COc1cccc(c1)C(O)=O
LogP: 2.02 · 2.02
CAS データベース: 586 · 586-38-9(CAS DataBase Reference)
NISTの化学物質情報: 3 · Benzoic acid, 3-methoxy-(586-38-9)
EPAの化学物質情報: 3 · Benzoic acid, 3-methoxy- (586-38-9)

化学的性質

化学的特性3-Methoxybenzoic acid is practically odorless.

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (95.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory.；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-methoxy-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

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

Hazards SummaryIntraperitoneal LDLo (mouse) = 250 mg/kg; [RTECS] Safe when used as a flavoring agent in food; [JECFA] May cause irritation; [Alfa Aesar MSDS] See 2-Methoxybenzoic acid.

Hazard Classes and CategoriesAcute Tox. 4 (95.1%)

法規制情報

Regulatory Information · 3 件

Chemical: Benzoic acid, 3-methoxy-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

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

安全データ

F: 3
wgk: 3
tsca: TSCA listed
rtecs: BZ4375000
毒性: LDLo ipr-mus: 250 mg/kg CBCCT* 6,144,54
hs_code: 29189090
risk_code: 36/37/38-22-20/21/22
化審法: (3)-1659
hazard_code: Xi,Xn
safety_code: 26-36-24/25
ストレージクラス: 11 - Combustible Solids

化学と産業

薬理情報

Cellular LocationsCytoplasm；Extracellular

用途と製造

UsesUsed as a flavoring agent; [FDA]

Use Classification · 4 件

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing InformationBenzoic acid, 3-methoxy-: ACTIVE

応用分野 · 3 件

用途有機合成原料。

使用3-Methoxybenzoic acid is used in the synthesis and characterization of 3-methoxybenzoates of europium (III) and gadolinium (III)1. It was used in conversion of aromatic carboxylic acids into methyl esters and reduction to the corresponding primary alcohols using a sodium borohydride-THF-methanol system

一般的な説明3-Methoxybenzoic acid is an important intermediate in the synthesis of natural products.

調製方法

純化方法Crystallise m-anisic acid from H2O (m 109o, 110.5o) or EtOH/water. The S-benzylisothiuronium salt has m 176o (from EtOH). [Beilstein 10 II 80, 10 III 244, 10 IV 316.]

上流・下流製品情報

上流原料

3-ヒドロキシ安息香酸ジメチル硫酸

下流製品

2,5-ビス(3-メトキシフェニル)-1,3,4-オキサジアゾール N-(2-[4-(4-CHLOROPHENYL)PIPERAZIN-1-YL]ETHYL)-3-METHOXYBENZAMIDE 2-ブロモ-5-メトキシ安息香酸メチル 3-メトキシ-4-ニトロ安息香酸 3-メトキシ-4-メチル安息香酸 6-METHOXY-3 H-ISOBENZOFURAN-1-ONE 4-アミノ-3-メトキシ安息香酸 4-ヨード-3-メトキシベンゼンカルボン酸 7-Methoxy-isoquinolin-1(2H)-one 3-Methoxybenzoylacetonitrile 4-メトキシフタル酸 m-アニス酸メチル

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]

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]

爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

上海如吉生物科技发展有限公司+86-21-65211385-8001 36031160 · [email protected]

m-アニス酸

基本情報