Benzonitrile, 4-chloro-3-nitro- (HCID 13655)

이름 및 식별자

우선 이름: Benzonitrile, 4-chloro-3-nitro-
IUPAC: 4-chloro-3-nitrobenzonitrile
영어명: 4-Chloro-3-nitrobenzonitrile
분자식: C7H3ClN2O2
분자량: 182.56

이름 및 동의어

4-Chloro-3-nitrobenzonitrile939-80-0BENZONITRILE, 4-CHLORO-3-NITRO-4-Chlor-3-nitrobenzonitrilBRN 16391114-Chlor-3-nitrobenzonitril [Czech]EINECS 213-364-2DTXSID50239868RefChem:566240DTXCID00162359213-364-23-Nitro-4-chlorobenzonitrile

이름 더 보기

LABOTEST-BB LT001601474-chloro-3-nitro-benzonitril2-Nitro-4-cyanophenyl chlorideBenzonitrile,4-chloro-3-nitro-4-Cyano-2-nitro-1-chlorobenzene4-Chloro-3-nitrobenzonitrile,97%

4-Chloro-3-nitro-benzonitrileMFCD00016987CHEMBL541624-chloro-3-nitrobenzenecarbonitrile2-Chloro-5-cyanonitrobenzeneLN9NCA5P2MSCHEMBL64634-chloro-3-nitrobenzonitril

데이터베이스 식별자

CAS: 939-80-0
PubChem CID: 13655
DTXSID: DTXSID50239868
ChEMBL: CHEMBL54162
UNII: LN9NCA5P2M
EC Number: 213-364-2
Nikkaji: J42.013A

물성

구조 계산 물성

XLogP: 2
극성 표면적: 69.6 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 0
무거운 원자 수: 12
형식 전하: 0
복잡도: 229

물리화학적 성질

녹는점: 98 · 98-100 °C (lit.)
끓는 점: 284.8 · 284.8±25.0 °C(Predicted)
밀도: 1.6133 · 1.6133 (rough estimate)
굴절률: 1.5557 · 1.5557 (estimate)
저장 조건: Sealed in dry,Room Temperature
수용성: 물에 약간 용해됨
물리적 상태: powder to crystal
색상: White to Light yellow to Green
BRN: 1639111 · 1639111
InChI: InChI=1S/C7H3ClN2O2/c8-6-2-1-5(4-9)3-7(6)10(11)12/h1-3H
InChIKey: XBLPHYSLHRGMNW-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=C(Cl)C([N+]([O-])=O)=C1

화학적 성질

light yellow crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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.；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

Regulatory InformationStatus: Active Update: 12-07-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/26415

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.9%)

규제 정보

Regulatory InformationStatus: Active Update: 12-07-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/26415

안전 데이터

wgk: 2
rtecs: DI3050000
HS 번호: 29269090
risk_code: 36/37/38-20/21/22
hazard_code: Xi,Xn
safety_code: 26-36-36/37
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도4-Chloro-3-nitrobenzonitrile may be used in the synthesis of 3-nitro-4-thiocyanobenzonitryl.

일반 설명FT-IR and μ-Raman spectra of 4-chloro-3-nitrobenzonitrile have been recorded in the range of 400-4000cm-1 and 100-4000cm-1, respectively. It has been prepred from the reaction of 4-chloro-3-nitrobenzamide and phosphorus oxychloride. Crystal structure of 4-chloro-3-nitrobenzonitrile has been reported. Molecules of 4-chloro-3-nitrobenzonitrile are linked by weak intermolecular C-H…O and C-H…N hydrogen bonds.