기본 정보
- CAS
41939-61-1- 표준 SMILES
CNc1ccc([N+](=O)[O-])cc1N- InChIKey
MNIKERWISBANET-UHFFFAOYSA-N- 분자식
- C7H9N3O2
- 평균 분자량
- 167.17 g/mol
- 단동위원소 질량
- 167.06947653
이름 및 식별자
- 우선 이름
- 1-N-methyl-4-nitrobenzene-1,2-diamine
- IUPAC
- 1-N-methyl-4-nitrobenzene-1,2-diamine
- 현지명
- N1-메틸-4-니트로-o-페닐디아민
- 영어명
- N1-Methyl-4-nitro-o-phenyldiamin
- 분자식
- C7H9N3O2
- 분자량
- 167.17
이름 및 동의어
1-N-methyl-4-nitrobenzene-1,2-diamineRefChem:434722808-144-341939-61-1N1-Methyl-4-nitrobenzene-1,2-diamineN1-Methyl-4-nitro-o-phenyldiaminN1-Methyl-4-nitro-1,2-benzenediamineN'-Methyl-4-nitrophenylene-1,2-diamineMFCD00156607N1-Methyl-4-nitro-benzene-1,2-diamine2-Methylamino-5-nitroanilineN1-Methyl-4-nitro-1,2-phenylenediamine
이름 더 보기
N1-메틸-4-니트로-o-페닐디아민Bendamustine Impurity 51N1-Methyl-4-Nitro-O-Phenyliamin2-amino-4-nitro-N1-methylanilineN1-Methyl-4-nitro-o-phenyldiaMineN1-Methyl-4-nitro-2-amino-aniline1-Methyl-4-nitrobenzene-1,2-diaMineN-Methyl-4-nitro-1,2-benzenediamine
N~1~-Methyl-4-nitro-1,2-benzenediamineN~1~-methyl-4-nitrobenzene-1,2-diamineN1-Methyl-4-nitro-o-phenylenediamineN-(2-Amino-4-nitrophenyl)-N-methylamine1,2-benzenediamine, N~1~-methyl-4-nitro-N-Methyl-2-amino-4-nitroanilineQJ2PX975YGSCHEMBL211286
데이터베이스 식별자
- CAS
41939-61-1- PubChem CID
- 3420025
- DTXSID
DTXSID40392330- UNII
- QJ2PX975YG
- EC Number
- 808-144-3
- Nikkaji
- J89.432J
물성
구조 계산 물성
- XLogP
- 1.5
- 극성 표면적
- 83.9 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 12
- 형식 전하
- 0
- 복잡도
- 169
물리화학적 성질
- 녹는점
- 174 · 174-176°
- 끓는 점
- 366.8 · 366.8±32.0 °C(Predicted)
- 밀도
- 1.358 · 1.358±0.06 g/cm3(Predicted)
- 저장 조건
- Keep in dark place,Inert atmosphere,Room temperature
- 용해도
- 아세트산에틸 (약간 용해됨), 메탄올 (약간 용해됨)
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 4.23 · 4.23±0.10(Predicted)
- 색상
- 레드 오렌지에서 브라운까지
- InChI
- InChI=1S/C7H9N3O2/c1-9-7-3-2-5(10(11)12)4-6(7)8/h2-4,9H,8H2,1H3
- InChIKey
- MNIKERWISBANET-UHFFFAOYSA-N
- SMILES
- C1(NC)=CC=C([N+]([O-])=O)C=C1N
화학적 성질
Red Powder
안전 및 규제
GHS 분류
GHS Classification
Danger
H301+H311+H331 (50%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, 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 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Hazard Classes and CategoriesAcute Tox. 3 (75%)
안전 데이터
- ridadr
- UN 2811 6.1/PG III
- HS 번호
- 2921511990
- 포장분류
- III
- 위험 등급
- IRRITANT
화학 및 산업
응용 분야
용도N’-Methyl-4-nitrophenylene-1,2-diamine (cas# 41939-61-1) is a compound useful in organic synthesis.
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