2-나이트로-m크레솔

3-Methyl-2-nitrophenol

HCID 21026CAS 4920-77-8

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Cc1cccc(O)c1[N+](=O)[O-]
InChIKey: QIORDSKCCHRSSD-UHFFFAOYSA-N
분자식: C7H7NO3
평균 분자량: 153.14 g/mol
단동위원소 질량: 153.04259308

개요

structure in first source

이름 및 식별자

우선 이름: 3-Methyl-2-nitrophenol
IUPAC: 3-methyl-2-nitrophenol
현지명: 2-나이트로-m크레솔
영어명: 3-Methyl-2-nitrophenol
분자식: C7H7NO3
분자량: 153.14

이름 및 동의어

3-METHYL-2-NITROPHENOL4920-77-82-Nitro-m-cresolPhenol, 3-methyl-2-nitro-m-Cresol, 2-nitro-I4QBB2L3C0NSC-41206DTXSID90197716RefChem:94736DTXCID50120207225-546-92-Nitro-3-methylphenol

이름 더 보기

2-나이트로-m크레솔2-METHYL-6-NITROPHENOLWNR BQ F1Nitrocresol2-Nitro-m-kresol2-Nitro-m-cresol>3-Methyl-2-nitrophen

MFCD000071253-methyl-2-nitro-phenol2-Nitro-3-hydroxytoluene3-Hydroxy-2-nitrotoluene2-Nitro-3-cresol2-HYDROXY-6-METHYLNITROBENZENE2-hydroxy-6-methyl-nitrobenzeneUNII-I4QBB2L3C0

데이터베이스 식별자

CAS: 4920-77-8
PubChem CID: 21026
DTXSID: DTXSID90197716
UNII: I4QBB2L3C0
EC Number: 225-546-9
Nikkaji: J2.222E

물성

구조 계산 물성

XLogP: 2.3
극성 표면적: 66.1 Å²
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

SpringerMaterials PropertiesBoiling point

LogP2.29

물리화학적 성질

녹는점: 35 · 35-39 °C (lit.)
끓는 점: 106 · 106-108 °C/9.5 mmHg (lit.)
밀도: 1.2744 · 1.2744 (estimate)
굴절률: 1.5744 · 1.5744 (estimate)
인화점: 225 °F · 225 °F
저장 조건: Inert atmosphere,Room Temperature
용해도: 클로로포름 (약간 용해됨), 디클로로메탄, 메탄올 (약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 7 · 7.00±0.10(Predicted)
색상: 밝은 노란색에서 노란색까지
BRN: 2047479 · 2047479
Henry's Law Constant: 3.2 · 3.2×100 mol/(m3Pa) at 25℃, Tremp et al. (1993)
안정성: 휘발성 물질
InChI: InChI=1S/C7H7NO3/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4,9H,1H3
InChIKey: QIORDSKCCHRSSD-UHFFFAOYSA-N
SMILES: C1(O)=CC=CC(C)=C1[N+]([O-])=O
NIST: 3 · 3-Methyl-2-nitrophenol(4920-77-8)

화학적 성질

Yellow Solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (97.7%): 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 44 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (97.7%)

안전 데이터

wgk: 3
ridadr: UN 3434 6.1/PG III (NITROCRESOLS, LIQUID)
HS 번호: 29071990
risk_code: 20/21/22-36/37/38
hazard_code: Xn,Xi
safety_code: 26-36/37-37/39-36
포장분류: III
위험 등급: 6.1(b)
F 고인화성물질: 10
위험 참고 사항: Harmful/Irritant
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

화학 및 산업

응용 분야

용도3-Methyl-2-nitrophenol was used to investigate the formation of nitrous acid (HONO) in the gas phase in a flow tube photoreactor upon irradiation of ortho-nitrophenols.

일반 설명3-Methyl-2-nitrophenol is also referred as 3-methyl-2-nitro-1-hydroxybenzene. FT-IR and FT-Raman spectra of 3-methyl-2-nitrophenol has been studied.