4,5-다이메톡시-2-니트로벤질알코올

6-Nitroveratryl alcohol

HCID 66097CAS 1016-58-6

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COc1cc(CO)c([N+](=O)[O-])cc1OC
InChIKey: WBSCOJBVYHQOFB-UHFFFAOYSA-N
분자식: C9H11NO5
평균 분자량: 213.19 g/mol
단동위원소 질량: 213.06372245

이름 및 식별자

우선 이름: 6-Nitroveratryl alcohol
IUPAC: (4,5-dimethoxy-2-nitrophenyl)methanol
현지명: 4,5-다이메톡시-2-니트로벤질알코올
영어명: 4,5-Dimethoxy-2-nitrobenzyl alcohol
분자식: C9H11NO5
분자량: 213.19

이름 및 동의어

1016-58-66-Nitroveratryl alcohol4,5-Dimethoxy-2-nitrobenzenemethanolEINECS 213-806-4DTXSID50144044RefChem:544108DTXCID00665354,5Dimethoxy2nitrobenzyl alcohol213-806-44,5-Dimethoxy-2-nitrobenzyl alcohol(4,5-dimethoxy-2-nitrophenyl)methanolBenzenemethanol, 4,5-dimethoxy-2-nitro-

이름 더 보기

4,5-다이메톡시-2-니트로벤질알코올4,5- dimethoxy-2-nitro benzyl alchohol(4,5-Dimethoxy-2-nitro-phenyl)-methanolTIMTEC-BB SBB009964RARECHEM AL BD 0187LABOTEST-BB LT008477214,5-Dimethoxy-2-nitrobenzyL6-NITROVERATRYL ALCOHOL 98+%

MFCD000147012-nitro-4,5-dimethoxybenzyl alcohol(4,5-dimethoxy-2-nitrophenyl)methan-1-ol4,5-Dimethoxy-2-nitrobenzyl alcohol, 98%CS-0104904D4811EN300-1841144BCP11712

데이터베이스 식별자

CAS: 1016-58-6
PubChem CID: 66097
DTXSID: DTXSID50144044
EC Number: 213-806-4
Nikkaji: J217.140F

물성

구조 계산 물성

XLogP: 0.8
극성 표면적: 84.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 3
무거운 원자 수: 15
형식 전하: 0
복잡도: 217

실험 및 물리화학적 성질

Chemical ClassesNitrogen Compounds -> Other Aromatics (Nitrogen)

Physical DescriptionBeige powder; [Sigma-Aldrich MSDS]

물리화학적 성질

녹는점: 145 · 145-148 °C (lit.)
끓는 점: 383.9 · 383.9±37.0 °C(Predicted)
밀도: 1.307 · 1.307±0.06 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
물리적 상태: powder to crystal
산도 계수 (pKa): 13.59 · 13.59±0.10(Predicted)
색상: White to Yellow to Green
수용성: 물에 용해됩니다.
BRN: 1880093 · 1880093
InChI: 1S/C9H11NO5/c1-14-8-3-6(5-11)7(10(12)13)4-9(8)15-2/h3-4,11H,5H2,1-2H3
InChIKey: WBSCOJBVYHQOFB-UHFFFAOYSA-N
SMILES: COc1cc(CO)c(cc1OC)[N+]([O-])=O

화학적 성질

white to light yellow crystal powde

안전 및 규제

유해성 정보

Hazards SummaryMay cause irritation; [Sigma-Aldrich MSDS]

안전 데이터

wgk: 3
HS 번호: 29094990
safety_code: 22-24/25
위험 등급: IRRITANT
F 고인화성물질: 8
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도4,5-Dimethoxy-2-nitrobenzyl alcohol, is used as Reagent for the protection of alcohols, etc., as ethers which can be cleaved by photolysis involving intramolecular rearrangement to derivatives of o-nitrosobenzaldehyde, which are readily cleaved by hydrolysis. It is also used as photochemical protecting groups in organic synthesis. It is also used as a pharmaceutical intermediate.

일반 설명4,5-Dimethoxy-2-nitrobenzyl alcohol (6-Nitroveratryl Alcohol) is 2-nitrobenzyl alcohol derivative. It has been reported to be one of the oxidation products of veratryl (3,4-dimethoxybenzyl) alcohol by lignin peroxidase (isolated from Phanerochaete chrysosporium).