3,5-디히드록시아니솔수화물

Flamenol

HCID 71648CAS 2174-64-3

기본 정보

표준 SMILES: COc1cc(O)cc(O)c1
InChIKey: HDVRLUFGYQYLFJ-UHFFFAOYSA-N
분자식: C7H8O3
평균 분자량: 140.14 g/mol
단동위원소 질량: 140.04734412

개요

Flamenol is a member of the class of resorcinols that is phloroglucinol in which one of the phenolic hydrogens has been replaced by a methyl group. It has a role as a Brassica napus metabolite. It is a monomethoxybenzene and a member of resorcinols. It is functionally related to a phloroglucinol.

이름 및 식별자

우선 이름: Flamenol
IUPAC: 5-methoxybenzene-1,3-diol
현지명: 3,5-디히드록시아니솔수화물
영어명: 3,5-Dihydroxyanisole hydrate
분자식: C7H8O3
분자량: 140.14

이름 및 동의어

5-Methoxyresorcinol2174-64-3Flamenol3,5-DihydroxyanisolePhloroglucinol monomethyl etherFlamenolumDTXSID4046525CHEBI:1368066201E0JIF3DTXCID2026525RefChem:599267218-532-9

이름 더 보기

3,5-디히드록시아니솔수화물Flamenol,≥95%5-Methoxyxylenol5-Methoxyresorcin3-Methoxyresorcinol5-Methoxyresorcinol>5-METHOXYRESORCINOL 97%

5-methoxybenzene-1,3-diol3-hydroxy-5-methoxyphenolMFCD000022851,3-Benzenediol, 5-methoxy-5-Methoxy-benzene-1,3-diol3,5-DIHYDROXYANISOLE HYDRATEMONO-O-METHYLPHLOROGLUCINOLAC-5487

데이터베이스 식별자

CAS: 2174-64-3
PubChem CID: 71648
DTXSID: DTXSID4046525
ChEMBL: CHEMBL1738712
ChEBI: CHEBI:136806
UNII: 6201E0JIF3
EC Number: 218-532-9
Nikkaji: J7.348B

물성

구조 계산 물성

XLogP: 1.3
극성 표면적: 49.7 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 10
형식 전하: 0
복잡도: 95

실험 및 물리화학적 성질

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Collision Cross Section124.44 Å² [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

물리화학적 성질

녹는점: 78 · 78-80 °C(lit.)
끓는 점: 188 · 188-189 °C12 mm Hg(lit.)
밀도: 1.27 · 1.270
굴절률: 1.4638 · 1.4638 (estimate)
인화점: 123 ℃ · 123℃
저장 조건: Refrigerator
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa): 9.07 · 9.07±0.10(Predicted)
물리적 상태: 고체
색상: 노란색
수용성: 물에 용해됩니다.
BRN: 1423578 · 1423578
InChI: InChI=1S/C7H8O3/c1-10-7-3-5(8)2-6(9)4-7/h2-4,8-9H,1H3
InChIKey: HDVRLUFGYQYLFJ-UHFFFAOYSA-N
SMILES: C1(O)=CC(OC)=CC(O)=C1
LogP: 0.91 · 0.910 (est)

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (97.5%)

안전 데이터

wgk: 3
HS 번호: 2909500090
risk_code: 22-36/37/38
hazard_code: Xn
safety_code: 26
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도5-Methoxyresorcinol was used in synthesis of isorobustin, substituted linear and angular benzofurocoumarins.

일반 설명Kinetics of the aroxyl radical-scavenging action of 5-methoxyresorcinol has been investigated. The kinetics of reaction of 5,7-diisopropyl-tocopheroxyl radical (Toc) with 5-methoxyresorcinol has been measured by stopped-flow spectrophotometer.