4-(히드록시메틸)벤조니트릴

p-Cyanobenzyl alcohol

HCID 160549CAS 874-89-5

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: N#Cc1ccc(CO)cc1
InChIKey: XAASLEJRGFPHEV-UHFFFAOYSA-N
분자식: C8H7NO
평균 분자량: 133.15 g/mol
단동위원소 질량: 133.05276384

개요

4-cyanobenzyl alcohol is an aromatic primary alcohol. It is functionally related to a benzyl alcohol.

이름 및 식별자

우선 이름: p-Cyanobenzyl alcohol
IUPAC: 4-(hydroxymethyl)benzonitrile
현지명: 4-(히드록시메틸)벤조니트릴
영어명: 4-(Hydroxymethyl)benzonitrile
분자식: C8H7NO
분자량: 133.15

이름 및 동의어

4-(Hydroxymethyl)benzonitrile874-89-5p-Cyanobenzyl alcoholCCRIS 5116DTXSID90236331RefChem:858046DTXCID90158822628-080-84-Cyanobenzyl alcoholMFCD008706334-Hydroxymethyl-benzonitrileBenzonitrile, 4-(hydroxymethyl)-

이름 더 보기

4-(히드록시메틸)벤조니트릴4-cyanobeznyl alcohol4-methylolbenzonitrileTranexamic Acid Impurity 13Benzonitrile,4-(hydroxyMethyl)-4-(Hydroxymethyl)benzonitrile 95%4-(hydroxymethyl)benzenecarbonitrile4-((N-nitrosoacetamido)methyl)benzoic acid

4-hydroxymethylbenzonitrile4(hydroxymethyl)-benzonitrile4-(hydroxymethyl)-benzonitrileAKOS000249162SY025114F0001-01014-cyanobenzenemethanol4-cyanobenzenemeth

데이터베이스 식별자

CAS: 874-89-5
PubChem CID: 160549
DTXSID: DTXSID90236331
ChEBI: CHEBI:156307
EC Number: 628-080-8
Nikkaji: J315.835G

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: 1
무거운 원자 수: 10
형식 전하: 0
복잡도: 139

실험 및 물리화학적 성질

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

물리화학적 성질

녹는점: 39 · 39-43 °C(lit.)
끓는 점: 203 °C · 203 °C(Press: 53 Torr)
밀도: 1.16 · 1.16±0.1 g/cm3(Predicted)
인화점: 230 °F · >230 °F
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): 13.99 · 13.99±0.10(Predicted)
수용성: 물에 불용성.
BRN: 2206193 · 2206193
InChI: 1S/C8H7NO/c9-5-7-1-3-8(6-10)4-2-7/h1-4,10H,6H2
InChIKey: XAASLEJRGFPHEV-UHFFFAOYSA-N
SMILES: OCc1ccc(cc1)C#N

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): 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 40 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. 4 (100%)

안전 데이터

wgk: 3
ridadr: 3439
HS 번호: 29269090
risk_code: 20/21/22-36/37/38
hazard_code: Xn
safety_code: 26-36
위험 등급: 6.1
F 고인화성물질: 10
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도4-(Hydroxymethyl)benzonitrile [p-(hydroxymethyl)benzonitrile] may be used to synthesize p-((vinyloxy)methyl)benzonitrile (VOMBN).

일반 설명4-(Hydroxymethyl)benzonitrile can be synthesized via hydrosilylation reaction in the presence of Fe complex Bu4N[Fe(CO)3(NO)] [catalyst]. It can also be prepared from 4-(aminomethyl) benzyl alcohol.

상·하류 제품 정보

상류 원료

하류 제품

(4-시아노벤질)포스폰산디에틸에스테르 tert-부틸4-(브로모메틸)벤질카바메이트 (4-아미노메틸-페닐)-메탄올 (4-Methylaminomethyl-phenyl)-methanol (4-Aminophenyl)-methanol hydrochloride

공급사50 곳

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

上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]

湖北万得化工有限公司15377098680 15377098680 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]

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