기본 정보
- 표준 SMILES
COC(=O)c1cccc([N+](=O)[O-])c1C- InChIKey
CRZGFIMLHZTLGT-UHFFFAOYSA-N- 분자식
- C9H9NO4
- 평균 분자량
- 195.17 g/mol
- 단동위원소 질량
- 195.05315777
이름 및 식별자
- 우선 이름
- Methyl 2-methyl-3-nitrobenzoate
- IUPAC
- methyl 2-methyl-3-nitrobenzoate
- 현지명
- 메틸2-메틸-3-니트로벤조에이트
- 영어명
- Methyl 2-methyl-3-nitrobenzoate
- 분자식
- C9H9NO4
- 분자량
- 195.17
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
59382-59-1- PubChem CID
- 601165
- DTXSID
DTXSID30345017- UNII
- K93HM6K2VM
- EC Number
- 640-506-4
- Nikkaji
- J1.639.724E
물성
구조 계산 물성
- XLogP
- 2
- 극성 표면적
- 72.1 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 14
- 형식 전하
- 0
- 복잡도
- 235
물리화학적 성질
- 녹는점
- 62 · 62-65 °C (lit.)
- 끓는 점
- 286.6 · 286.6±20.0 °C(Predicted)
- 밀도
- 1 · 1+-.0.06 g/cm3(Predicted)
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- 메탄올에 용해됩니다.
- 물리적 상태
- 고체
- 색상
- 페일베이지
- BRN
- 1964020 · 1964020
- InChI
- InChI=1S/C9H9NO4/c1-6-7(9(11)14-2)4-3-5-8(6)10(12)13/h3-5H,1-2H3
- InChIKey
- CRZGFIMLHZTLGT-UHFFFAOYSA-N
- SMILES
- C(OC)(=O)C1=CC=CC([N+]([O-])=O)=C1C
화학적 성질
White crystalline powder
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 25% (1 of 4) of reports.
Warning
H315 (75%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (75%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (75%): 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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 1 of 4 reports by companies.;There are 3 notifications provided by 3 of 4 reports by companies with hazard statement code(s).;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
규제 정보
안전 데이터
- wgk
- 3
- HS 번호
- 29163990
- safety_code
- 24/25
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
개요Methyl 2-methyl-3-nitrobenzoate is an important organic synthetic material and pharmaceutical intermediate compound. It can be used for the preparation of the anticancer drug lenalidomide as well as other organic compounds (e.g., indole-4-carboxylic acid methyl ester, 5-nitroisocoumarin, 5-aminoisoquinolin-1(2H)-one, etc.).
용도Methyl 2-methyl-3-nitrobenzoate may be used in the synthesis of methyl indole-4-carboxylate, 5-aminoisoquinolin-1(2H)-one, 5-nitroisocoumarin and [2-(4-fluorophenyl)-1H-indol-4-yl]-1-pyrrolidinylmethanone. It may also be used in the preparation of substituted nitrostyrene benzoic acids, via reaction with aromatic aldehydes in the presence of DBU in DMSO; and 4-(hydroxymethyl)-1-tosylindole, via Batcho-Leimgruber modification of the Reissert indole synthesis.
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