3,5-Dimethyl-4-hydroxybenzonitrile (HCID 20176)

개요

4-Hydroxy-3,5-dimethylbenzonitrile is a hydroxytoluene.

이름 및 식별자

우선 이름: 3,5-Dimethyl-4-hydroxybenzonitrile
IUPAC: 4-hydroxy-3,5-dimethylbenzonitrile
영어명: 4-hydroxy-3,5-dimethyl-benzenecarbonitrile
분자식: C9H9NO
분자량: 147.17

이름 및 동의어

4-Hydroxy-3,5-dimethylbenzonitrile4198-90-73,5-Dimethyl-4-hydroxybenzonitrileBENZONITRILE, 3,5-DIMETHYL-4-HYDROXY-BRN 2574734FP7F5WF7R4DTXSID00194791BENZONITRILE, 4-HYDROXY-3,5-DIMETHYL-RefChem:486988CHEMBL-4207620DTXCID40117282619-915-7

이름 더 보기

TIMTEC-BB SBB0058194-CYANO-2,6-DIMETHYLPHENOLE3,5-DiMethyl-4-hydroxyben...4-Hydroxy-3,5-Dimethylbenzonit3,5 Dimethyl 4 Hydrobenzonitrile3,5-dimethyl-4-hydroxy-benzonitril

2,6-Dimethyl-4-cyanophenol4-Cyano-2,6-dimethylphenol4-Hydroxy-3,5-DiMethyl-BenzonitrileMFCD00221716CHEMBL42076204-hydroxy-3,5-dimethylbenzenecarbonitrile4-Hydroxy-3,5-dimethyl-benzonitrile; 2,6-Dimethyl-4-cyanophenol; 4-Cyano-2,6-dimethylphenol; 4-Hydroxy-3,5-dimethylbenzonitrile;UNII-FP7F5WF7R4

데이터베이스 식별자

CAS: 4198-90-7
PubChem CID: 20176
DTXSID: DTXSID00194791
ChEMBL: CHEMBL4207620
ChEBI: CHEBI:194833
UNII: FP7F5WF7R4
EC Number: 619-915-7
Nikkaji: J87.866I

물성

구조 계산 물성

XLogP: 1.1
극성 표면적: 44 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 0
무거운 원자 수: 11
형식 전하: 0
복잡도: 169

물리화학적 성질

녹는점: 123 · 123-127 °C
끓는 점: 267.28 °C · 267.28°C (rough estimate)
밀도: 1.1135 · 1.1135 (rough estimate)
증기압: 0.005 Pa · 0.005Pa at 25℃
굴절률: 1.529 · 1.5290 (estimate)
저장 조건: Inert atmosphere,Room Temperature
용해도: 메탄올에 용해됨
물리적 상태: 결정성 분말
산도 계수 (pKa): 1 · pK1:8.27 (25°C)
색상: 흰색에서 베이지색
수용성: 320 mg/L · 320mg/L at 20℃
InChI: InChI=1S/C9H9NO/c1-6-3-8(5-10)4-7(2)9(6)11/h3-4,11H,1-2H3
InChIKey: WFYGXOWFEIOHCZ-UHFFFAOYSA-N
SMILES: C(#N)C1=CC(C)=C(O)C(C)=C1
LogP: 1.6 at · 1.6 at 20℃

화학적 성질

White to beige crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H300 (87%): Fatal if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 46 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. 2 (87%)

안전 데이터

wgk: 3
rtecs: DI4359000
ridadr: UN 2811 6.1/PG 3
독성: mouse,LD50,intraperitoneal,650mg/kg (650mg/kg),Journal of Medicinal and Pharmaceutical Chemistry. Vol. 2, Pg. 201, 1960.
HS 번호: 29269095
risk_code: 25-36-32-20/21/22-36/37/38
hazard_code: T,Xn,Xi
safety_code: 26-45-36/37
위험 등급: IRRITANT
위험 참고 사항: Toxic
Hazard Classifications: Acute Tox. 2 OralEye Irrit. 2
스토리지 클래스: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials

화학 및 산업

응용 분야

용도Intermediate in the preparation of HIV replication inhibitors.

상·하류 제품 정보

상류 원료

하류 제품

4-(aminomethyl)-2,6-dimethylphenol hydrochloride Etravirine 승리61834

공급사50 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

合肥翰刚医药科技有限公司+8618062405514 · [email protected]

青岛和兴精细化学有限公司0532-66915948

연결된 노트

불러오는 중…

3,5-Dimethyl-4-hydroxybenzonitrile

기본 정보

개요