Octyl isocyanate

HCID 76616CAS 3158-26-7

기본 정보

표준 SMILES: CCCCCCCCN=C=O
InChIKey: DYQFCTCUULUMTQ-UHFFFAOYSA-N
분자식: C9H17NO
평균 분자량: 155.24 g/mol
단동위원소 질량: 155.13101416

이름 및 식별자

우선 이름: Octyl isocyanate
IUPAC: 1-isocyanatooctane
영어명: Octyl isocyanate
분자식: C9H17NO
분자량: 155.24

이름 및 동의어

Octyl isocyanate3158-26-7Octane, 1-isocyanato-n-OctylisocyanateDTXSID2062874RefChem:164060DTXCID0038388221-598-11-Isocyanatooctane1-Octyl isocyanateOctylisocyanaten-Octyl isocyanate

이름 더 보기

Octyl isocyate1-isocyanato-octan8-IsocyanatooctaneOctyl isocyanate 97%Octyl isocyanate,99%

MFCD00013887Isocyanic acid, octyl esteroctanisocyanate1-isocyanato-octaneEINECS 221-598-11-Isocyanatooctane #Octyl isocyanate, 97%M7P2BW2GAJ

데이터베이스 식별자

CAS: 3158-26-7
PubChem CID: 76616
DTXSID: DTXSID2062874
UNII: M7P2BW2GAJ
EC Number: 221-598-1
Nikkaji: J100.189B

물성

구조 계산 물성

XLogP: 4.4
극성 표면적: 29.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 7
무거운 원자 수: 11
형식 전하: 0
복잡도: 117

물리화학적 성질

끓는 점: 200 · 200-204 °C(lit.)
밀도: 0.88 g/mL · 0.88 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.432(lit.)
인화점: 160 °F · 160 °F
물리적 상태: 액체
Specific Gravity: 0.88 · 0.88
색상: 탁한 우유빛~연한 노란색
수용성: 물에서 분해되다
InChI: 1S/C9H17NO/c1-2-3-4-5-6-7-8-10-9-11/h2-8H2,1H3
InChIKey: DYQFCTCUULUMTQ-UHFFFAOYSA-N
SMILES: CCCCCCCCN=C=O
EPA: 1 · Octane, 1-isocyanato- (3158-26-7)

화학적 성질

turbid milky to light yellow liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, 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.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk: 3
tsca: TSCA listed
ridadr: UN 2206 6.1/PG 3
HS 번호: 29291000
risk_code: 22-36/37/38-42-20/21/22
hazard_code: Xn
safety_code: 23-26-36-45-37/39
포장분류: III
위험 등급: 6.1
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

화학 및 산업

용도 및 제조

General Manufacturing InformationOctane, 1-isocyanato-: ACTIVE

응용 분야 · 2건

용도Octyl isocyanate was used to suppress side reactions such as backbiting or chain transfer reaction during polymerization reactions. It was also used in the synthesis of:low molar mass organogelator containing 2-(2′-hydroxyphenyl)benzoxazole (HPB) unit with long alkyl chainN-octylureaN-cyclopropyl-N′-octylurea

일반 설명Octyl isocyanate was reported to inactivate serine proteinase, chymotrypsin.