2-Methyl-3-nitrophenol

HCID 79579

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 5460-31-1
표준 SMILES: Cc1c(O)cccc1[N+](=O)[O-]
InChIKey: GAKLFAZBKQGUBO-UHFFFAOYSA-N
분자식: C7H7NO3
평균 분자량: 153.14 g/mol
단동위원소 질량: 153.04259308

이름 및 식별자

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

이름 및 동의어

2-Methyl-3-nitrophenol5460-31-13-Nitro-o-cresol2-Hydroxy-6-nitrotoluenePhenol, 2-methyl-3-nitro-2-methyl-3-nitro-phenol3-nitro-2-methylphenolXL5HG597X2NSC-25009DTXSID00203034NSC 25009RefChem:88089

이름 더 보기

3-Nitro-o-kresolBUTTPARK 52\11-30TIMTEC-BB SBB0084853-Nitro-o-cresol>2-METHYL-3-NITROPHENOL2-Methyl-3-nitrophenyl3-Nitro-o-cresol (OH=1)

DTXCID00125525GAKLFAZBKQGUBO-UHFFFAOYSA-NInChI=1/C7H7NO3/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4,9H,1HMFCD000072416-Hydroxy-2-nitrotolueneNSC25009EINECS 226-739-0NITROCRESOL

데이터베이스 식별자

CAS: 5460-31-1
PubChem CID: 79579
DTXSID: DTXSID00203034
UNII: XL5HG597X2
EC Number: 226-739-0
Nikkaji: J13.517H

물성

구조 계산 물성

XLogP: 2.1
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

물리화학적 성질

녹는점: 146 · 146-148 °C (lit.)
끓는 점: 147 · 147.0-152.0°C
밀도: 1.2744 · 1.2744 (estimate)
굴절률: 1.5744 · 1.5744 (estimate)
저장 조건: Inert atmosphere,Room Temperature
용해도: 95 % · 95% 에탄올: 용해성50mg/mL
산도 계수 (pKa): 9.11 · 9.11±0.25(Predicted)
물리적 상태: powder to crystal
색상: Light yellow to Brown to Dark green
BRN: 1946057 · 1946057
InChI: InChI=1S/C7H7NO3/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4,9H,1H3
InChIKey: GAKLFAZBKQGUBO-UHFFFAOYSA-N
SMILES: C1(O)=CC=CC([N+]([O-])=O)=C1C
NIST: 3 · 3-Nitro-o-cresol(5460-31-1)

화학적 성질

Yellow to brown crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (93.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, 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 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (93.8%)

안전 데이터

wgk: 3
ridadr: UN 2446 6.1/PG 3
HS 번호: 29089000
risk_code: 20/21/22-36/37/38
hazard_code: Xn,Xi
safety_code: 26-36/37-36/37/39-36-24/25
포장분류: III
위험 등급: 6.1
F 고인화성물질: 10
위험 참고 사항: Harmful
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

용도2-Methyl-3-nitrophenol was used as internal standard to develop a method for measurement of stable isotope ratio of methylnitrophenols in atmospheric particulate matter.