CAS 14918-21-9 5-Hexynenitrile (HCID 139852)

기본 정보

CAS: 14918-21-9
표준 SMILES: C#CCCCC#N
InChIKey: JZYKFLLRVPPISG-UHFFFAOYSA-N
분자식: C6H7N
평균 분자량: 93.13 g/mol
단동위원소 질량: 93.05784923

이름 및 식별자

우선 이름: 5-Hexynenitrile
IUPAC: hex-5-ynenitrile
영어명: 5-Cyano-1-pentyne
분자식: C6H7N
분자량: 93.13

이름 및 동의어

5-Hexynenitrile14918-21-9DTXSID10164187RefChem:536115DTXCID6086678604-677-95-Cyano-1-pentynehex-5-ynenitrileMFCD000019785-Hexynenitrile, 97%AKOS006221184CS-0196806

이름 더 보기

5-HEXYNNITRILE5-Cyanopentyne5-Hexyne-1-nitrile5-Hexynenitrile,98%5-HEXYNENITRILE 98%5-Hexynenitrile, 98% 1GR

E78185EN300-119433hexynenitrile?5-CYANO-1-PENTYNEFT-0620453A808857A929282SCHEMBL151387

데이터베이스 식별자

CAS: 14918-21-9
PubChem CID: 139852
DTXSID: DTXSID10164187
EC Number: 604-677-9
Nikkaji: J377.081H

물성

구조 계산 물성

XLogP: 0.8
극성 표면적: 23.8 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 1
회전 가능 결합 수: 2
무거운 원자 수: 7
형식 전하: 0
복잡도: 118

물리화학적 성질

끓는 점: 115 · 115-117 °C(lit.)
밀도: 0.889 g/mL · 0.889 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.44(lit.)
인화점: 108 °F · 108 °F
저장 조건: 2 · 2-8°C
물리적 상태: 액체
색상: 무색~황색 투명
수용성: 물과 섞일 수 있습니다.
BRN: 1735926 · 1735926
InChI: InChI=1S/C6H7N/c1-2-3-4-5-6-7/h1H,3-5H2
InChIKey: JZYKFLLRVPPISG-UHFFFAOYSA-N
SMILES: C(#N)CCCC#C

화학적 성질

clear colourless to amber liquid

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H226 (97.8%): Flammable liquid and vapor [Warning Flammable liquids]；H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (89.1%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (89.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (89.1%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 6 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 CategoriesFlam. Liq. 3 (97.8%)；Acute Tox. 4 (100%)；Acute Tox. 4 (100%)；Skin Irrit. 2 (89.1%)；Eye Irrit. 2 (89.1%)；Acute Tox. 4 (100%)；STOT SE 3 (89.1%)

안전 데이터

wgk: 3
ridadr: UN 1993 3/PG 3
HS 번호: 29269095
risk_code: 10-20/21/22-36/37/38
hazard_code: Xn
safety_code: 16-23-26-28-36/37/39
포장분류: III

화학 및 산업

응용 분야 · 1건

용도5-Hexynenitrile is used in the preparation of annelated symmetric and asymmetric 3,3'-disubstituted 2,2'-bipyridines by cobalt(I)-catalyzed [2+2+2] cycloadditions with 1,3-diynes. Further, it reacts with 3-bromo-pyridine to prepare 6-(3-pyridinyl)-5-hexynenitrile.