3,4,5-Trimethoxyphenol (HCID 69505)

이름 및 식별자

우선 이름: 3,4,5-Trimethoxyphenol
IUPAC: 3,4,5-trimethoxyphenol
영어명: 3,4,5-Trimethoxyphenol
분자식: C9H12O4
분자량: 184.19

이름 및 동의어

3,4,5-TrimethoxyphenolAntiarol642-71-7Phenol, 3,4,5-trimethoxy-WXG8D4R582EINECS 211-387-2AI3-38432CHEBI:2760DTXSID20214405TRIMETHOXYPHENOL, 3,4,5-3',4',5'-TRIMETHOXYPHENOLRefChem:485777

이름 더 보기

Anitarol3,4,5-Trimethoxyphen1,3,5-TRIMETHOXYPHENOLAntiarol, 10 mM in DMSO3,4,5-Trimethoxyphenol 97%3,4,5-Trimethoxyphenol, 98.5+%3,4,5-TRIMETHOXYPHENOL 98%min

DTXCID80136896211-387-2MFCD000083893,4,5-trimethoxy-phenolantiaiol3,4,5-TRIMETHOXY PHENOLSpectrum_000525SpecPlus_000623

데이터베이스 식별자

CAS: 642-71-7
PubChem CID: 69505
DTXSID: DTXSID20214405
ChEMBL: CHEMBL1319047
ChEBI: CHEBI:2760
UNII: WXG8D4R582
EC Number: 211-387-2
Nikkaji: J107.381H

물성

구조 계산 물성

XLogP: 0.5
극성 표면적: 47.9 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 3
무거운 원자 수: 13
형식 전하: 0
복잡도: 137

실험 및 물리화학적 성질

Kovats Retention Index · 2건

1614；1599

3049；3049；3044；3060；3026；3060；3065

Collision Cross Section · 2건

133.5 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

145.13 Å² [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；130.28 Å² [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；132.66 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；145.67 Å² [M+K]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

물리화학적 성질

녹는점: 145 · 145-149 °C
끓는 점: 278.13 °C · 278.13°C (rough estimate)
밀도: 1.2067 · 1.2067 (rough estimate)
굴절률: 1.4345 · 1.4345 (estimate)
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름에 용해됩니다.
물리적 상태: 분말 및/또는 벌크 결정
산도 계수 (pKa): 9.72 · 9.72±0.23(Predicted)
색상: 밝은 노란색에서 베이지색, 연한 갈색까지
BRN: 1958573 · 1958573
InChI: 1S/C9H12O4/c1-11-7-4-6(10)5-8(12-2)9(7)13-3/h4-5,10H,1-3H3
InChIKey: VTCDZPUMZAZMSB-UHFFFAOYSA-N
SMILES: COc1cc(O)cc(OC)c1OC
NIST: 3 · Phenol, 3,4,5-trimethoxy-(642-71-7)

화학적 성질

light yellow to brown crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.8%)

안전 데이터

wgk: 3
HS 번호: 29095000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 37/39-26
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도3,4,5-Trimethoxyphenol is a useful synthetic intermediate in the synthesis of Thymonin (T413210); a flavonoid compound with potential antioxidant activity against peroxyl radicals.