2,3-Dimethoxybenzyl alcohol

HCID 79738CAS 5653-67-8

기본 정보

표준 SMILES: COc1cccc(CO)c1OC
InChIKey: CRLBBOBKCLYCJK-UHFFFAOYSA-N
분자식: C9H12O3
평균 분자량: 168.19 g/mol
단동위원소 질량: 168.07864424

이름 및 식별자

우선 이름: 2,3-Dimethoxybenzyl alcohol
IUPAC: (2,3-dimethoxyphenyl)methanol
영어명: 2,3-Dimethoxybenzyl alcohol
분자식: C9H12O3
분자량: 168.19

이름 및 동의어

2,3-Dimethoxybenzyl alcohol5653-67-8Benzenemethanol, 2,3-dimethoxy-EINECS 227-099-5AI3-20629DTXSID20205090NSC 87568NSC 403220RefChem:81802DTXCID20127581227-099-5CRLBBOBKCLYCJK-UHFFFAOYSA-N

이름 더 보기

2,3-dimethoxy benzyl alchohol2-VERATRYL ALCOHOLRARECHEM AL BD 0023LABOTEST-BB LT020045362,3-DimethoxybenzylAlcohol>2,3-Dimethoxybenzyl alcohol,99%

InChI=1/C9H12O3/c1-11-8-5-3-4-7(6-10)9(8)12-2/h3-5,10H,6H2,1-2H(2,3-Dimethoxyphenyl)methanolo-Veratryl alcoholMFCD000046122,3-Dimethoxybenzenemethanol2,3-Dimethoxybenzylic AlcoholCS-Z00272,3-Dimethoxybenzyl alcohol, 99%

데이터베이스 식별자

CAS: 5653-67-8
PubChem CID: 79738
DTXSID: DTXSID20205090
UNII: 67HS6Y2X2R
EC Number: 227-099-5
Nikkaji: J149.880K

물성

구조 계산 물성

XLogP: 1
극성 표면적: 38.7 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 12
형식 전하: 0
복잡도: 127

물리화학적 성질

녹는점: 48 · 48-51 °C(lit.)
끓는 점: 138 · 138-142 °C10 mm Hg(lit.)
밀도: 1.1322 · 1.1322 (rough estimate)
굴절률: 1.547 · 1.5470 (estimate)
인화점: 230 °F · >230 °F
저장 조건: 2 · Keep in dark place,Inert atmosphere,2-8°C
산도 계수 (pKa): 14.16 · 14.16±0.10(Predicted)
물리적 상태: 결정질 고체
색상: 흰색~밝은 베이지
InChI: InChI=1S/C9H12O3/c1-11-8-5-3-4-7(6-10)9(8)12-2/h3-5,10H,6H2,1-2H3
InChIKey: CRLBBOBKCLYCJK-UHFFFAOYSA-N
SMILES: C1(CO)=CC=CC(OC)=C1OC
LogP: 0.645 · 0.645 (est)
NIST: 2 · 2,3-Dimethoxybenzyl alcohol(5653-67-8)

화학적 성질

white to light beige crystalline solid

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

유해성 정보

Regulatory InformationBenzenemethanol, 2,3-dimethoxy-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 29094980
risk_code: 36/37/38
hazard_code: Xi
safety_code: 24/25-36/37-26
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도2,3-Dimethoxybenzyl alcohol has been used to study the solvent isotope effect (D2O versus H2O) on photomethanolysis efficiency and on fluorescence intensity.