3,5-Dimethoxybenzoic Acid (HCID 14332)

개요

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.

이름 및 식별자

우선 이름: 3,5-Dimethoxybenzoic Acid
IUPAC: 3,5-dimethoxybenzoic acid
영어명: 3,5-Dimethoxybenzoic acid
분자식: C9H10O4
분자량: 182.17

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 2.2
극성 표면적: 55.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 3
무거운 원자 수: 13
형식 전하: 0
복잡도: 168

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Benzoic Acid Derivatives

SpringerMaterials PropertiesBoiling point

LogP2.19

Physical DescriptionBeige powder; [Sigma-Aldrich MSDS]

물리화학적 성질

녹는점: 178 · 178-180 °C (lit.)
끓는 점: 275.56 °C · 275.56°C (rough estimate)
밀도: 1.2481 · 1.2481 (rough estimate)
굴절률: 1.45 · 1.4500 (estimate)
저장 조건: Sealed in dry,Room Temperature
용해도: almost transparency in hot Methanol
물리적 상태: 결정성 분말
산도 계수 (pKa): 3.96 · 3.96±0.10(Predicted)
색상: 흰색에 가까운 밝은 베이지색~핑크색에 가깝습니다.
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
NIST: 3 · 3,5-Dimethoxybenzoic acid(1132-21-4)
EPA: 3 · Benzoic acid, 3,5-dimethoxy- (1132-21-4)

화학적 성질

almost white to light beige-pink cryst. powder

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Regulatory Information · 2건

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%)

안전 데이터

wgk: 3
tsca: TSCA listed
HS 번호: 29189090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
위험 참고 사항: Irritant
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

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

응용 분야 · 1건

용도3,5-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.