4-Nitrophenyl methyl sulfide

HCID 96109CAS 701-57-5

기본 정보

표준 SMILES: CSc1ccc([N+](=O)[O-])cc1
InChIKey: NEZGPRYOJVPJKL-UHFFFAOYSA-N
분자식: C7H7NO2S
평균 분자량: 169.2 g/mol
단동위원소 질량: 169.01974964

이름 및 식별자

우선 이름: 4-Nitrophenyl methyl sulfide
IUPAC: 1-methylsulfanyl-4-nitrobenzene
영어명: 4-NITROTHIOANISOLE
분자식: C7H7NO2S
분자량: 169.2

이름 및 동의어

4-nitrophenyl methyl sulfideRefChem:5624004-Nitrothioanisole701-57-51-(Methylthio)-4-nitrobenzene1-(Methylsulfanyl)-4-nitrobenzene1-methylsulfanyl-4-nitrobenzeneBenzene, 1-(methylthio)-4-nitro-methyl(4-nitrophenyl)sulfane1-methylsulfanyl-4-nitro-benzeneMFCD00010868NSC-525300

이름 더 보기

p-Nitrothioanisole4-Nitrothioanisole>4-Nitrothioanisole 98%Pirtobrutinib Impurity 84-(METHYLTHIO)NITROBENZENEP-(METHYLTHIO)NITROBENZENEMETHYL-4-NITROPHENYL SULFIDEMethyl 4-nitrophenylsulphide

UNII-P24FB793DHMethyl 4-nitrophenyl sulphideP24FB793DH1-methylsulphanyl-4-nitro-benzeneNSC-53158NSC5253001-(Methylsulfanyl)-4-nitrobenzene #Methyl 4-nitrophenyl sulfide

데이터베이스 식별자

CAS: 701-57-5
PubChem CID: 96109
DTXSID: DTXSID10220378
ChEMBL: CHEMBL459036
UNII: P24FB793DH
EC Number: 677-868-8
Nikkaji: J29.526D

물성

구조 계산 물성

XLogP: 2.4
극성 표면적: 71.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 138

물리화학적 성질

녹는점: 66 · 66-69 °C (lit.) 68-72 °C (lit.)
끓는 점: 140 °C · 140 °C / 2mmHg
밀도: 1.2391 · 1.2391
굴절률: 1.6401 · 1.6401 (estimate)
저장 조건: Sealed in dry,Room Temperature
용해도: 톨루엔에 용해됨
물리적 상태: powder to crystal
색상: Light yellow to Yellow to Orange
BRN: 1817928 · 1817928
InChI: InChI=1S/C7H7NO2S/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3
InChIKey: NEZGPRYOJVPJKL-UHFFFAOYSA-N
SMILES: C1(SC)=CC=C([N+]([O-])=O)C=C1
NIST: 4 · Methyl 4-nitrophenyl sulphide(701-57-5)

화학적 성질

Yellow solid

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (100%)；Acute Tox. 4 (100%)

안전 데이터

wgk: 3
HS 번호: 29309090
risk_code: 20/21/22
hazard_code: Xi
safety_code: 22-36/37/39-36/37
위험 등급: IRRITANT, STENCH
위험 참고 사항: Harmful/Stench
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도4-Nitrothioanisole may be used to synthesize 4-nitrothioanisole sulfoxide and methyl 4-nitrophenyl sulfoxide.

일반 설명4-Nitrothioanisole in acetone-d6 solution exhibits twofold barrier to rotation about the Csp2-S bond as 16.1±1.5kJ/mol. 4-Nitrothioanisole undergoes hydrogenation in the presence of sulfided Pd/C catalysts.