기본 정보
- 표준 SMILES
Cc1cc(O)ccc1[N+](=O)[O-]- InChIKey
PIIZYNQECPTVEO-UHFFFAOYSA-N- 분자식
- C7H7NO3
- 평균 분자량
- 153.14 g/mol
- 단동위원소 질량
- 153.04259308
개요
4-nitro-m-cresol is a C-nitro compound in which the nitro group is attached at C-4 of m-cresol. It is functionally related to a m-cresol.
이름 및 식별자
- 우선 이름
- 3-Methyl-4-nitrophenol
- IUPAC
- 3-methyl-4-nitrophenol
- 현지명
- 3-메틸-4-나이트로페놀
- 영어명
- 3-Methyl-4-nitrophenol
- 분자식
- C7H7NO3
- 분자량
- 153.14
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
2581-34-2- PubChem CID
- 17412
- DTXSID
DTXSID2062535- ChEBI
CHEBI:38683- UNII
- 2CC94832EU
- EC Number
- 219-952-5
- Nikkaji
- J55.423E、J886.766F
물성
구조 계산 물성
- XLogP
- 2.5
- 극성 표면적
- 66.1 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 11
- 형식 전하
- 0
- 복잡도
- 154
실험 및 물리화학적 성질
Chemical Classes
Nitrogen Compounds -> Nitrophenols
Industrial compound
Pesticides
Environmental transformation -> Pesticide transformation products (metabolite, successor)
Pesticide (Fenitrothion metabolite (3-Methyl-4-nitrophenol)) -> USDA PDB
물리화학적 성질
- 녹는점
- 125 · 125-130 °C(lit.)
- 끓는 점
- 200 ℃ · 200℃(decomposition)
- 밀도
- 1.2744 · 1.2744 (estimate)
- 굴절률
- 1.5744 · 1.5744 (estimate)
- 인화점
- 110 ℃ · 110℃
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
- 물리적 상태
- powder to crystal
- 산도 계수 (pKa)
- 7.39 · 7.39±0.10(Predicted)
- 색상
- Light yellow to Yellow to Orange
- 수용성
- 물에 용해됨(1.34g/L).
- BRN
- 1868105 · 1868105
- Henry's Law Constant
- 6.2 · 6.2×102 mol/(m3Pa) at 25℃, Tremp et al. (1993)
- NIST
- 4 · 4-Nitro-5-methylphenol(2581-34-2)
- EPA
- 4 · 4-Nitro-m-cresol (2581-34-2)
화학적 성질
YELLOWISH TO BEIGE CRYSTALLINE POWDER
안전 및 규제
GHS 분류
GHS Classification
Warning
H302 (93.6%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 47 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Danger
H302: Harmful if swallowed [Warning Acute toxicity, oral]
유해성 정보
Regulatory Information
Chemical: Phenol, 3-methyl-4-nitro-
3-Methyl-4-nitrophenol: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
Transient excretion of glucose to urine observed in 6-month oral study of rats at 1,500 ppm (no other adverse effects observed); A preliminary reproductive/developmental study of rats demonstrated decreased locomotor activity and thrombi in the kidney, heart, and lung in males at 300 mg/kg/day, but no evidence of reproductive or developmental toxicity; Mutagenic effects observed in vitro and in vivo; [OECD SIDS: 3-Methyl-4-nitrophenol - 1994] No adverse effects observed in mice orally administered 25 mg/kg during gestation; [Shepard's Catalog of Teratogenic Agents] An irritant that may cause serious eye injury; Harmful by ingestion, inhalation, and skin absorption; [Sigma-Aldrich MSDS]
Hazard Classes and Categories
Acute Tox. 4 (93.6%)
Self-reactive substances and mixtures - Type G
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- GP2625000
- ridadr
- UN 2446 6.1/PG 3
- HS 번호
- 29089000
- risk_code
- 20/21/22-36/37/38-22
- hazard_code
- Xn,Xi
- safety_code
- 26-36/37-37/39-36-24/25
- 포장분류
- III
- 위험 등급
- 6.1
- 기존화학 물질
- KE-25986
화학 및 산업
용도 및 제조
응용 분야
용도3-Methyl-4-nitrophenol is a biochemical used in the preparation of phosphorothioamidate analogues as antimalarial agents. 3-methyl-4-nitrophenol has anti-androgenic activity. PNMC significantly inhibits basal and hCG-stimulated testosterone production in rats.
제조 방법
생산 방법m-Cresol is nitrosated in isopropanol solution and the isolated 4-nitroso-m-cresol is treated with aqueous nitric acid to oxidize it to 3-Methyl-4-nitrophenol.
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
추가 설명
정의ChEBI: A C-nitro compound in which the nitro group is attached at C-4 of m-cresol.
관련 반응
연결된 노트
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