2-메틸-3-니트로벤질알코올

2-Methyl-3-nitrobenzyl alcohol

HCID 90289CAS 23876-13-3

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Cc1c(CO)cccc1[N+](=O)[O-]
InChIKey: QJANIQCEDPJNLO-UHFFFAOYSA-N
분자식: C8H9NO3
평균 분자량: 167.16 g/mol
단동위원소 질량: 167.05824315

이름 및 식별자

우선 이름: 2-Methyl-3-nitrobenzyl alcohol
IUPAC: (2-methyl-3-nitrophenyl)methanol
현지명: 2-메틸-3-니트로벤질알코올
영어명: 2-Methyl-3-nitrobenzyl alcohol
분자식: C8H9NO3
분자량: 167.16

이름 및 동의어

2-Methyl-3-nitrobenzyl alcohol23876-13-3Benzenemethanol, 2-methyl-3-nitro-2-methyl-3-nitroBenzenemethanol1EX8SC1ETWEINECS 245-923-1DTXSID20178578RefChem:475384DTXCID80101069245-923-1(2-Methyl-3-nitrophenyl)methanol2-Methyl-3-nitrobenzylalcohol

이름 더 보기

2-메틸-3-니트로벤질알코올99.10%2-Methyl-3-Nitrobenzyl2-Methyl-3-nitrobenzyl alcohol,99%2-Methyl-3-nitrobenzyl alcohol 98%3-(4-cyanophenyl)cyclopropane-1,1,2,2-tetracarbonitrile

MFCD00007166(2-methyl-3-nitrophenyl)methan-1-ol(2-methyl-3-nitro-phenyl)-methanolUNII-1EX8SC1ETWSCHEMBL7152982-methyl-3-nitrophenylmethanolSCHEMBL84821442-Methyl-3-nitro benzylalcohol

데이터베이스 식별자

CAS: 23876-13-3
PubChem CID: 90289
DTXSID: DTXSID20178578
UNII: 1EX8SC1ETW
EC Number: 245-923-1
Nikkaji: J149.926B

물성

구조 계산 물성

XLogP: 1.6
극성 표면적: 66.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 12
형식 전하: 0
복잡도: 166

물리화학적 성질

녹는점: 69 · 69-73 °C (lit.)
끓는 점: 323.2 · 323.2±27.0 °C(Predicted)
밀도: 1.272 · 1.272±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: solid
산도 계수 (pKa): 13.83 · 13.83±0.10(Predicted)
InChI: 1S/C8H9NO3/c1-6-7(5-10)3-2-4-8(6)9(11)12/h2-4,10H,5H2,1H3
InChIKey: QJANIQCEDPJNLO-UHFFFAOYSA-N
SMILES: Cc1c(CO)cccc1[N+]([O-])=O

화학적 성질

white to light yellow crystal powde

안전 및 규제

안전 데이터

wgk: 3
HS 번호: 2906290090
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도2-Methyl-3-nitrobenzyl alcohol was used to prepare 2-methyl-3-nitrobenzyl cyanide. It was also used in the synthesis of 20-membered macrocyclic thiodepsipeptide.