3-Phenylpropyl isocyanate

HCID 3427666

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부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 68664-23-3
표준 SMILES: O=C=NCCCc1ccccc1
InChIKey: WPABAKMRZCBXTO-UHFFFAOYSA-N
분자식: C10H11NO
평균 분자량: 161.2 g/mol
단동위원소 질량: 161.08406397

이름 및 식별자

우선 이름: 3-Phenylpropyl isocyanate
IUPAC: 3-isocyanatopropylbenzene
영어명: 3-Phenylpropyl isocyanate 97
분자식: C10H11NO
분자량: 161.2

이름 및 동의어

3-Phenylpropyl isocyanate68664-23-3DTXSID10392382RefChem:281851DTXCID60343243(3-isocyanatopropyl)benzene3-isocyanatopropylbenzene3-phenylpropylisocyanateMFCD04039909phenylpropylisocyanaten-propyl-phenyl-isocyanate(3-isocyanatopropyl)-benzene

이름 더 보기

3-Phenylpropyl isocyanate 97%3-Phenylpropyl isocyanate 97Benzene, (3-isocyanatopropyl)-

1-(3-isocyanatopropyl)benzene(3-Isocyanato-propyl)-benzeneSCHEMBL1149239SCHEMBL3585195SCHEMBL3591086SCHEMBL35910873-Phenylpropyl isocyanate, 97%WPABAKMRZCBXTO-UHFFFAOYSA-N

데이터베이스 식별자

CAS: 68664-23-3
PubChem CID: 3427666
DTXSID: DTXSID10392382
EC Number: 689-568-4
Nikkaji: J937.268G

물성

구조 계산 물성

XLogP: 3.3
극성 표면적: 29.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 4
무거운 원자 수: 12
형식 전하: 0
복잡도: 155

물리화학적 성질

끓는 점: 238 · 238-239 °C (lit.)
밀도: 1.041 g/mL · 1.041 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.5160(lit.)
인화점: 230 °F · >230 °F
InChI: 1S/C10H11NO/c12-9-11-8-4-7-10-5-2-1-3-6-10/h1-3,5-6H,4,7-8H2
InChIKey: WPABAKMRZCBXTO-UHFFFAOYSA-N
SMILES: O=C=NCCCc1ccccc1

안전 및 규제

GHS 분류

GHS Classification · 5건

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (97.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H334 (100%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 40 reports by companies from 3 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 CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (97.5%)；Acute Tox. 4 (100%)；Resp. Sens. 1 (100%)；STOT SE 3 (100%)

안전 데이터

wgk: 3
risk_code: 20/21/22-36/37/38-42
hazard_code: Xn
safety_code: 23-26-36
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
스토리지 클래스: 10 - Combustible liquids