Propane, 1-chloro-3-isocyanato-

HCID 166752CAS 13010-19-0

기본 정보

표준 SMILES: O=C=NCCCCl
InChIKey: RQAVSDINDRNIKL-UHFFFAOYSA-N
분자식: C4H6ClNO
평균 분자량: 119.55 g/mol
단동위원소 질량: 119.01379149

이름 및 식별자

우선 이름: Propane, 1-chloro-3-isocyanato-
IUPAC: 1-chloro-3-isocyanatopropane
영어명: 3-Chloropropyl isocyanate
분자식: C4H6ClNO
분자량: 119.55

이름 및 동의어

3-Chloropropyl isocyanate13010-19-01-Chloro-3-isocyanatopropanePropane, 1-chloro-3-isocyanato-DTXSID20156336RefChem:868829DTXCID0078827626-146-03-ChloropropylisocyanateMFCD000103841-chloro-3-isocyanato-propanechloropropylisocyanate

이름 더 보기

3-Chloropropyl isocyoro-3-isocyanatopropane2-Chloropropylisocyanate3-Chloropropyl isocyanate,96%3-CHLOROPROPYL ISOCYANATE 96%3-Chloropropyl isocyanate, GC 96%3-Chloropropyl isocyanate, 96% 5GR

chloropropyl isocyanate3-chloropropanisocyanatechloro propyl isocyanate3-chloropropyl-isocyanateSCHEMBL243594SCHEMBL279997003-Chloropropyl isocyanate, 96%ALBB-021380

데이터베이스 식별자

CAS: 13010-19-0
PubChem CID: 166752
DTXSID: DTXSID20156336
EC Number: 626-146-0
Nikkaji: J380.791F

물성

구조 계산 물성

XLogP: 1.9
극성 표면적: 29.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 3
무거운 원자 수: 7
형식 전하: 0
복잡도: 77.8

물리화학적 성질

끓는 점: 152 · 152-154 °C (lit.)
밀도: 1.165 g/mL · 1.165 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.452(lit.)
인화점: 143 °F · 143 °F
물리적 상태: 액체
색상: 무색의
BRN: 1098789 · 1098789
InChI: InChI=1S/C4H6ClNO/c5-2-1-3-6-4-7/h1-3H2
InChIKey: RQAVSDINDRNIKL-UHFFFAOYSA-N
SMILES: C(Cl)CCN=C=O

화학적 성질

Clear colorless liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (13%): Toxic if swallowed [Danger Acute toxicity, oral]

P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P320, 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. 3 (13%)

안전 데이터

wgk: 3
ridadr: UN 2206 6.1/PG 3
HS 번호: 29291090
risk_code: 20/21/22-36/37
hazard_code: Xn
safety_code: 23-26-27-28-36/37/39-36/37
포장분류: II
위험 등급: 6.1
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Sens. 1STOT SE 3
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야 · 1건

용도3-Chloropropyl isocyanate has been used in the preparation of: 9,10-dimethoxy- and 9,10-diethoxy-5H-2,3,7,8,12b,13-hexahydroimidazo[1′,2′:3,4]pyrimido[6,1-a]isoquinolin-5-one11,12-dimethoxy- and 11,12-diethoxy-2H,6H-3,4,8,9,13b,14-hexahydropyrimido[1′,2′:3,4]pyrimido[6,1-a]isoquinoline-6-oneN-[N′-(3-chloropropyl)-N′-nitrosocarbamoyl]-L-proline1,3-oxazino[2,3-b]quinazolines via coupling with anthranilamide