1,2-Benzenedicarbonitrile, 3-nitro-

HCID 162652CAS 51762-67-5

기본 정보

표준 SMILES: N#Cc1cccc([N+](=O)[O-])c1C#N
InChIKey: UZJZIZFCQFZDHP-UHFFFAOYSA-N
분자식: C8H3N3O2
평균 분자량: 173.13 g/mol
단동위원소 질량: 173.02252634

이름 및 식별자

우선 이름: 1,2-Benzenedicarbonitrile, 3-nitro-
IUPAC: 3-nitrobenzene-1,2-dicarbonitrile
영어명: 3-Nitrophthalonitrile
분자식: C8H3N3O2
분자량: 173.13

이름 및 동의어

3-Nitrophthalonitrile51762-67-52,3-Dicyanonitrobenzene1,2-Benzenedicarbonitrile, 3-nitro-3-Nitrophthalodinitrile3-Nitro-1,2-benzenedicarbonitrileDTXSID5073531RefChem:215453DTXCID5041069450-650-8610-727-03-nitrobenzene-1,2-dicarbonitrile

이름 더 보기

3NPNColored sand3-Nitrophthanitrile3- NITRO PTHALONITRILE3-NITRO-PHTHALODINITRILE3-Nitrophthalonitrile>3-Nitrophthalonitrile,99%

1,2-Dicyano-3-nitrobenzeneMFCD00191558nitrophthalonitrile3-Nitro-1,2-dicyanobenzeneCS-W017559N0566F0017-19303-nitro-phthalonitrile

데이터베이스 식별자

CAS: 51762-67-5
PubChem CID: 162652
DTXSID: DTXSID5073531
EC Number: 450-650-8、610-727-0
Nikkaji: J383.042J

물성

구조 계산 물성

XLogP: 0.7
극성 표면적: 93.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 0
무거운 원자 수: 13
형식 전하: 0
복잡도: 302

물리화학적 성질

녹는점: 162 · 162-165 °C (lit.)
끓는 점: 386.1 · 386.1±37.0 °C(Predicted)
밀도: 1.41 · 1.41±0.1 g/cm3(Predicted)
증기압: 0 Pa · 0Pa at 20-25℃
저장 조건: room temp
물리적 상태: 가루
색상: White to Light yellow to Green
수용성: 메탄올에 용해됩니다. 물에 불용성.
BRN: 2263686 · 2263686
주요 응용: 진단 검사 제조혈액학조직학
InChI: InChI=1S/C8H3N3O2/c9-4-6-2-1-3-8(11(12)13)7(6)5-10/h1-3H
InChIKey: UZJZIZFCQFZDHP-UHFFFAOYSA-N
SMILES: C1(C#N)=CC=CC([N+]([O-])=O)=C1C#N
LogP: 0.3 at · 0.3 at 25℃
표면장력: 70.3 mN/m · 70.3mN/m at 212.5mg/L and 25℃
EPA: 1 · 1,2-Benzenedicarbonitrile, 3-nitro- (51762-67-5)

화학적 성질

light yellow powder

안전 및 규제

GHS 분류

GHS Classification · 6건

Warning

H302 (97.9%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

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

유해성 정보

Regulatory InformationStatus: Cease Manufacture Update: 10-11-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/2471

Hazard Classes and Categories · 2건

Acute Tox. 4 (100%)

Acute Tox. 4 (97.9%)

안전 데이터

wgk: 3
rtecs: CZ1953200
HS 번호: 29269090
risk_code: 22-36/37/38-20/21/22
hazard_code: Xn
safety_code: 26-36-45-37/39
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도3-Nitrophthalonitrile can be used in solar cells. Dyes and metabolites.

제조 방법 · 1건

The synthesis of 3-nitrophthalonitrile started with the nitration in position 3 of phthalimide followed by the formation of 3-nitrophthalamide; then dehydration by the thionyl chloride in N, N-dimethylformamide leads to 3-nitrophthalonitrile.Synthesis of 3-Nitrophthalonitrile