m-アニス酸
3-Methoxybenzoic Acid
基本情報
- CAS
586-38-9- 標準SMILES
COc1cccc(C(=O)O)c1- InChIKey
XHQZJYCNDZAGLW-UHFFFAOYSA-N- 分子式
- C8H8O3
- 平均分子量
- 152.15 g/mol
- 単同位体質量
- 152.04734411
概要
3-methoxybenzoic acid is a methoxybenzoic acid that is benzoic acid substituted by a methoxy group at position 3. It has a role as a flavouring agent and a human urinary metabolite. It is functionally related to a 3-hydroxybenzoic acid. It is a conjugate acid of a 3-methoxybenzoate.
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 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
- 144
実験および物理化学的性質
Chemical ClassesOther Classes -> Benzoic Acid Derivatives
SpringerMaterials PropertiesBoiling point
LogP
2.02
1.9
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Flavoring AgentsEU Flavoring substances
Solubility
soluble in boiling water, organic solvents
freely soluble (in ethanol)
Boiling Point
170.00 to 172.00 °C. @ 10.00 mm Hg
170-172 °C
Melting Point110.5 °C
Vapor Pressure0.0015 [mmHg]
Physical Description
White odorless powder; [Alfa Aesar MSDS]
Solid
white crystals, practically odourless
物理化学的性質
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
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.
危険有害性情報
Regulatory Information
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Commission Regulation (EC) No 1565/2000 (Repealed by Com.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%)
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
- 2918990090
- 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
用途と製造
UsesUsed as a flavoring agent; [FDA]
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationBenzoic acid, 3-methoxy-: ACTIVE
応用分野
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
関連反応
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化合物ノート
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