Benzene, 1-isocyanato-4-nitro-

HCID 66012CAS 100-28-7

기본 정보

표준 SMILES: O=C=Nc1ccc([N+](=O)[O-])cc1
InChIKey: GFNKTLQTQSALEJ-UHFFFAOYSA-N
분자식: C7H4N2O3
평균 분자량: 164.12 g/mol
단동위원소 질량: 164.02219199

이름 및 식별자

우선 이름: Benzene, 1-isocyanato-4-nitro-
IUPAC: 1-isocyanato-4-nitrobenzene
영어명: 4-Nitrophenyl isocyanate
분자식: C7H4N2O3
분자량: 164.12

이름 및 동의어

4-Nitrophenyl isocyanate100-28-71-Isocyanato-4-nitrobenzenep-Nitrophenyl isocyanateBenzene, 1-isocyanato-4-nitro-p-NitrophenylisocyanateIsocyanic acid, p-nitrophenyl esterAI3-28253NSC 9800EINECS 202-836-3RefChem:562498Isocyanic acid, p-nitrophenyl ester (8CI)

이름 더 보기

4-NitrophenylTIMTEC-BB SBB0066284-Nitrophenyl isocya4-Nitrophenylcarbimide4-IsocyanatonitrobenzenePARA-NITROPHENYLISOCYANATE1-isocyanato-4-nitro-benzen

202-836-34-Nitrophenylisocyanate1-isocyanato-4-nitro-benzeneMFCD00007306NSC-98004-nitrobenzenisocyanate4-Nitrophenyl Isocyanate(1-Isocyanato-4-nitrobenzene)4-nitrophenylisocyanat

데이터베이스 식별자

CAS: 100-28-7
PubChem CID: 66012
DTXSID: DTXSID80870440
UNII: L4X2CUC34D
EC Number: 202-836-3
Nikkaji: J95.075K

물성

구조 계산 물성

XLogP: 3
극성 표면적: 75.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 12
형식 전하: 0
복잡도: 209

실험 및 물리화학적 성질

SpringerMaterials PropertiesChemical shift

물리화학적 성질

녹는점: 56 · 56-59 °C(lit.)
끓는 점: 137 · 137-138 °C11 mm Hg(lit.)
밀도: 1.5018 · 1.5018 (rough estimate)
굴절률: 1.53 · 1.5300 (estimate)
인화점: 110 °C · >110°C
저장 조건: 2 · 2-8°C
용해도: soluble in Benzene,Toluene
물리적 상태: 결정질 고체
색상: 노란색
수용성: 물에 불용성.
BRN: 389516 · 389516
InChI: 1S/C7H4N2O3/c10-5-8-6-1-3-7(4-2-6)9(11)12/h1-4H
InChIKey: GFNKTLQTQSALEJ-UHFFFAOYSA-N
SMILES: [O-][N+](=O)c1ccc(cc1)N=C=O
NIST: 1 · Benzene, 1-isocyanato-4-nitro-(100-28-7)
EPA: p-Nitrophenyl isocyanate (100-28-7)

화학적 성질

yellow crystalline solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (98%): 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 50 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (98%)

안전 데이터

wgk: 3
tsca: TSCA listed
rtecs: DA3692500
ridadr: 2206
독성: LD50 orl-rat: 1600 mg/kg NTIS** OTS0528342
HS 번호: 29291090
risk_code: 20/21/22-36/37/38-42
hazard_code: Xn
safety_code: 22-26-36/37/39-45
포장분류: III
위험 등급: 6.1(b)
F 고인화성물질: 10-19-21
Hazard Classifications: Acute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

General Manufacturing InformationBenzene, 1-isocyanato-4-nitro-: ACTIVE

응용 분야

용도4-Nitrophenyl isocyanate is used as pharmaceutical intermediates. 4-Nitrophenyl isocyanate was used in the synthesis of 2-(5-methyl-3,4-diphenyl-1H-pyrrole-2-carbonyl)-N-(4-nitrophenyl)hydrazinecarboxamide.