2-니트로-4-(트리플루오로메틸)벤조니트릴

2-Nitro-4-(trifluoromethyl)benzonitrile

HCID 69902CAS 778-94-9

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: N#Cc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey: BQCWLXXZTCLGSZ-UHFFFAOYSA-N
분자식: C8H3F3N2O2
평균 분자량: 216.12 g/mol
단동위원소 질량: 216.014662

이름 및 식별자

우선 이름: 2-Nitro-4-(trifluoromethyl)benzonitrile
IUPAC: 2-nitro-4-(trifluoromethyl)benzonitrile
현지명: 2-니트로-4-(트리플루오로메틸)벤조니트릴
영어명: 2-Nitro-4-(trifluoromethyl)benzonitrile
분자식: C8H3F3N2O2
분자량: 216.12

이름 및 동의어

2-Nitro-4-(trifluoromethyl)benzonitrile778-94-94-Cyano-3-nitrobenzotrifluorideBenzonitrile, 2-nitro-4-(trifluoromethyl)-EINECS 212-298-1UNII-E6Z0MKD079E6Z0MKD079DTXSID40228423EC 212-298-1NSC-88323NSC 88323P-TOLUNITRILE, .ALPHA.,.ALPHA.,.ALPHA.-TRIFLUORO-2-NITRO-

이름 더 보기

2-니트로-4-(트리플루오로메틸)벤조니트릴4-Cyano-3-NitroBUTTPARK 32\10-732-Nitro-4-fluoromethylbenzonitrile4-Cyano-3-nitrobenzotrifluoride99%4-Cyano-3-nitrobenzotrifluoride 99%2-Nitro-4-trifluoromethylbenzotrile2-Nitro-4-(trifluoromethyl)benzonitrile 99%

RefChem:88673DTXCID60150914P-TOLUNITRILE, ALPHA,ALPHA,ALPHA-TRIFLUORO-2-NITRO-212-298-1BQCWLXXZTCLGSZ-UHFFFAOYSA-N2-nitro-4-trifluoromethylbenzonitrileMFCD00014684TD1112

데이터베이스 식별자

CAS: 778-94-9
PubChem CID: 69902
DTXSID: DTXSID40228423
UNII: E6Z0MKD079
EC Number: 212-298-1
Nikkaji: J193.170I

물성

구조 계산 물성

XLogP: 1.9
극성 표면적: 69.6 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 6
회전 가능 결합 수: 0
무거운 원자 수: 15
형식 전하: 0
복잡도: 301

실험 및 물리화학적 성질

PFASPFAS -> PFAS identified in REACH Regulation EC No. 1272/2008

물리화학적 성질

녹는점: 44 · 44-47 °C(lit.)
끓는 점: 156 · 156-158 °C18 mm Hg(lit.)
밀도: 1.5604 · 1.5604 (estimate)
인화점: 230 °F · >230 °F
저장 조건: Sealed in dry,Room Temperature
물리적 상태: 고체
색상: Low-melting
BRN: 1882259 · 1882259
InChI: InChI=1S/C8H3F3N2O2/c9-8(10,11)6-2-1-5(4-12)7(3-6)13(14)15/h1-3H
InChIKey: BQCWLXXZTCLGSZ-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=C(C(F)(F)F)C=C1[N+]([O-])=O
NIST: 4 · 4-Cyano-3-nitrobenzotrifluoride(778-94-9)

화학적 성질

yellow crystalline chunks

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (20.4%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 49 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationStatus: Active Update: 16-12-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/13831

Hazard Classes and CategoriesAcute Tox. 4 (20.4%)

안전 데이터

wgk: 3
ridadr: 3276
HS 번호: 29269090
risk_code: 36/37/38-20/21/22-36/38
hazard_code: Xi,T,Xn
safety_code: 26-36-36/37/39-36/37
포장분류: III
위험 등급: 6.1
위험 참고 사항: Harmful
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도2-Nitro-4-(trifluoromethyl)benzonitrile was used in the preparation of 2-nitro-4-(trifluoromethyl)benzaldehyde.

상·하류 제품 정보

하류 제품

공급사50 곳

阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]

湖北永阔科技有限公司027-59223108 15972152991 · [email protected]

湖北万得化工有限公司15377098680 15377098680 · [email protected]

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

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