3,5-Dimethoxybenzoic Acid (HCID 14332)

概要

3,5-dimethoxybenzoic acid is a methoxybenzoic acid that is benzoic acid which is substituted by methoxy groups at positions 3 and 5. It has a role as a plant metabolite. It is a conjugate acid of a 3,5-dimethoxybenzoate.

名称と識別子

優先名称: 3,5-Dimethoxybenzoic Acid
IUPAC: 3,5-dimethoxybenzoic acid
現地名: 3,5-ジメトキシ安息香酸
英語名: 3,5-Dimethoxybenzoic acid
分子式: C9H10O4
分子量: 182.17

名称と別名

3,5-DIMETHOXYBENZOIC ACID1132-21-4Benzoic acid, 3,5-dimethoxy-NSC 43744UNII-38MY78ECKKNSC 851438MY78ECKKNSC-43744AI3-52341CHEBI:142601NSC-8514EINECS 214-473-8

名称をさらに表示

3,5-ジメトキシ安息香酸3，5ジメトキシ安息香酸3,5‐ジメトキシ安息香酸AKOS 227-39AURORA 8636AKOS BBS-00007826TIMTEC-BB SBB007798RARECHEM AL BO 00443,5-DimethoxybenzoicOTAVA-BB BB70131916513,5-dimethoxy-benzoicaci3,5- twoMethoxybenzoic acid

DTXSID306155035-DimethoxybenzoateRefChem:9156635-Dimethoxybenzoic acidBenzoic acid, 3,5dimethoxyDTXCID2033318214-473-8InChI=1/C9H10O4/c1-12-7-3-6(9(10)11)4-8(5-7)13-2/h3-5H,1-2H3,(H,10,11

データベース識別子

CAS: 1132-21-4
PubChem CID: 14332
DTXSID: DTXSID3061550
ChEMBL: CHEMBL488610
ChEBI: CHEBI:142601
UNII: 38MY78ECKK
EC Number: 214-473-8
Nikkaji: J148.047B

物性

構造計算による物性

XLogP: 2.2
極性表面積: 55.8 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 3
重原子数: 13
形式電荷: 0
複雑度: 168

実験および物理化学的性質

Chemical ClassesOther Classes -> Benzoic Acid Derivatives

SpringerMaterials PropertiesBoiling point

LogP2.19

Physical DescriptionBeige powder; [Sigma-Aldrich MSDS]

物理化学的性質

融点: 178 · 178-180 °C (lit.)
沸点: 275.56 °C · 275.56°C (rough estimate)
比重(密度): 1.2481 · 1.2481 (rough estimate)
屈折率: 1.45 · 1.4500 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: almost transparency in hot Methanol
外見: 結晶性粉末
酸解離定数(Pka): 3.96 · 3.96±0.10(Predicted)
色: ほぼ白から淡いベージュピンク
BRN: 511834 · 511834
InChI: 1S/C9H10O4/c1-12-7-3-6(9(10)11)4-8(5-7)13-2/h3-5H,1-2H3,(H,10,11)
InChIKey: IWPZKOJSYQZABD-UHFFFAOYSA-N
SMILES: COc1cc(OC)cc(c1)C(O)=O
LogP: 2.19 · 2.190
CAS データベース: 1132 · 1132-21-4(CAS DataBase Reference)
NISTの化学物質情報: 3 · 3,5-Dimethoxybenzoic acid(1132-21-4)
EPAの化学物質情報: 3 · Benzoic acid, 3,5-dimethoxy- (1132-21-4)

化学的性質

化学的特性almost white to light beige-pink cryst. 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, 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 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

Chemical: Benzoic acid, 3,5-dimethoxy-

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

Hazards SummaryA skin and strong eye irritant; [Sigma-Aldrich MSDS] See 2-Methoxybenzoic acid.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 29189090
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

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

応用分野 · 2 件

用途有機合成原料。

使用3,5-Dimethoxybenzoic acid (3,5-DmeoxBA) can be used as a reactant for the synthesis of:5,7-Dimethoxy-3,4-diphenylisocoumarin by coupling with diphenylacetylene.Biotin dimedone, a reagent used in the study of protein sulfenation.It can also be used as a ligand to synthesize lanthanide complexes [Ln(3,5-DmeoxBA)3(phen)]2; where phen is 1,10-phenanthroline.