Benzene, 1-isothiocyanato-4-nitro-

HCID 75044CAS 2131-61-5

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=[N+]([O-])c1ccc(N=C=S)cc1
InChIKey: NXHSSIGRWJENBH-UHFFFAOYSA-N
분자식: C7H4N2O2S
평균 분자량: 180.19 g/mol
단동위원소 질량: 179.99934837

개요

See also: 4-Nitrobenzyl-isothiocyanate (annotation moved to).

이름 및 식별자

우선 이름: Benzene, 1-isothiocyanato-4-nitro-
IUPAC: 1-isothiocyanato-4-nitrobenzene
영어명: 4-NITROPHENYL ISOTHIOCYANATE
분자식: C7H4N2O2S
분자량: 180.18

이름 및 동의어

4-Nitrophenyl isothiocyanateBenzene, 1-isothiocyanato-4-nitro-DTXSID9062198EINECS 218-359-9NSC 84691RefChem:562501DTXCID10364622131-61-51-Isothiocyanato-4-nitrobenzene4-Nitrophenylisothiocyanatep-Nitrophenyl isothiocyanateIsothiocyanic Acid 4-Nitrophenyl Ester

이름 더 보기

4-NitrophenylIsothiocyanate>4-Nitrophenyl isothiocyate, 98%4-Nitrophenyl isothiocyanate,98%4-Nitrophenyl isothiocyanate 98%4-Nitrophenyl isothiocyanate-97%

1-isothiocyanato-4-nitro-benzeneMFCD000073071-Isothiocyanato-4-nitro-benzen4-nitrobenzenisothiocyanate4-nitro-phenyl isothiocyanatep-Nitrophenylthiocyanat4-Nitrophenyl Isothiocyanate, 98% 25Gr4nitrophenyl isothiocyanate

데이터베이스 식별자

CAS: 2131-61-5
PubChem CID: 75044
DTXSID: DTXSID9062198
Nikkaji: J284.445A

물성

구조 계산 물성

XLogP: 3.6
극성 표면적: 90.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 12
형식 전하: 0
복잡도: 212

실험 및 물리화학적 성질

SpringerMaterials PropertiesDensity

물리화학적 성질

녹는점: 110 · 110-112 °C(lit.)
끓는 점: 137 · 137-138 °C11 mm Hg(lit.)
밀도: 1.436 · 1.4360 (rough estimate)
굴절률: 1.6 · 1.6000 (estimate)
인화점: 137 · 137-138°C/11mm
저장 조건: 20 °C · Store at <= 20°C.
용해도: Very slightly soluble in alcohol and oils.
물리적 상태: powder to crystal
색상: Light orange to Yellow to Green
냄새: Pungent-sweet herbaceous-spicy odor with resemblance to Bitter-almond and remote similarity to Heliotropine.
수용성: 물로 가수분해됩니다. 톨루엔에 용해됩니다.
BRN: 640027 · 640027
InChI: 1S/C7H4N2O2S/c10-9(11)7-3-1-6(2-4-7)8-5-12/h1-4H
InChIKey: NXHSSIGRWJENBH-UHFFFAOYSA-N
SMILES: [O-][N+](=O)c1ccc(cc1)N=C=S
EPA: 1 · Benzene, 1-isothiocyanato-4-nitro- (2131-61-5)

화학적 성질

yellow crystalline powder

안전 및 규제

안전 데이터

wgk: 3
tsca: TSCA listed
ridadr: 2811
HS 번호: 29309090
risk_code: 36/37/38-42
hazard_code: Xn
safety_code: 22-26-36
포장분류: III
위험 등급: 6.1(b)
F 고인화성물질: 10-21
Hazard Classifications: Eye 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-isothiocyanato-4-nitro-: ACTIVE

응용 분야

용도4-Nitrophenyl isothiocyanate is used as specializing in synthesizing of organic fine chemicals and pharmaceutical intermediates for use in development and production

일반 설명The solid-state reactivity of hydrazine hydrochloride with 4-nitrophenyl isothiocyanate was studied.

제조 방법

생산 방법4-nitrophenyl isothiocyanat can be produced from para-Nitroaniline with Thiophosgene, or from para-Nitrothiocarbanilide by heating with diluted sulfuric acid.