5-Isocyanato-1,3-dioxaindane

HCID 5223213CAS 69922-28-7

기본 정보

표준 SMILES: O=C=Nc1ccc2c(c1)OCO2
InChIKey: GTTXYMVUACJZRG-UHFFFAOYSA-N
분자식: C8H5NO3
평균 분자량: 163.13 g/mol
단동위원소 질량: 163.02694302

이름 및 식별자

우선 이름: 5-Isocyanato-1,3-dioxaindane
IUPAC: 5-isocyanato-1,3-benzodioxole
영어명: 3,4-(Methylenedioxy)phenyl isocyanate
분자식: C8H5NO3
분자량: 163.13

이름 및 동의어

3,4-(Methylenedioxy)phenyl isocyanate5-isocyanato-1,3-dioxaindaneRefChem:536453626-715-369922-28-75-isocyanato-1,3-benzodioxole5-isocyanato-2H-1,3-benzodioxole5-isocyanatobenzo[d][1,3]dioxoleMFCD018636921,3-Benzodioxol-5-yl isocyanate1,3-Benzodioxole, 5-isocyanato-SCHEMBL140824

이름 더 보기

1,3-Benzodioxole,5-isocyanato-(9CI)1,3-Benzodioxol-5-yl isocyanate 99%3,5- (methyl) phenyl isocyanurate ester3,4-(Methylenedioxy)phenyl isocyanate 98%

3,4-(methylenedioxy)phenylisocyanate5-isocyanato-1,3-diSCHEMBL296488635-isocyanato-benzo[1,3]dioxoleDTXSID104112093,4-methylenedioxyphenylisocyanateGTTXYMVUACJZRG-UHFFFAOYSA-N3,4-methylenedioxyphenyl isocyanate

데이터베이스 식별자

CAS: 69922-28-7
PubChem CID: 5223213
DTXSID: DTXSID10411209
EC Number: 626-715-3
Nikkaji: J1.169.862J

물성

구조 계산 물성

XLogP: 2.4
극성 표면적: 47.9 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 12
형식 전하: 0
복잡도: 212

물리화학적 성질

녹는점: 48 · 48-51 °C(lit.)
끓는 점: 265.6 · 265.6±29.0 °C(Predicted)
밀도: 1.36 · 1.36±0.1 g/cm3(Predicted)
인화점: 230 °F · >230 °F
저장 조건: 2 · 2-8°C
물리적 상태: 융합된 고체
색상: White to faint lemon crystalline
InChI: 1S/C8H5NO3/c10-4-9-6-1-2-7-8(3-6)12-5-11-7/h1-3H,5H2
InChIKey: GTTXYMVUACJZRG-UHFFFAOYSA-N
SMILES: O=C=Nc1ccc2OCOc2c1

화학적 성질

Off-white solid

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 42 reports by companies from 4 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: UN 3335
HS 번호: 29329990
risk_code: 20/21/22-36/37/38
hazard_code: Xn
safety_code: 22-26-36
위험 등급: IRRITANT, TOXIC
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
스토리지 클래스: 11 - Combustible Solids