CAS 178896-77-0 5-Methoxy-2-nitro-4-(trifluoromethyl)benzene acetonitrile (HCID 10777719)

기본 정보

CAS: 178896-77-0
표준 SMILES: COc1cc(CC#N)c([N+](=O)[O-])cc1C(F)(F)F
InChIKey: IANAREFPKLOIAF-UHFFFAOYSA-N
분자식: C10H7F3N2O3
평균 분자량: 260.17 g/mol
단동위원소 질량: 260.04087674

이름 및 식별자

우선 이름: 5-Methoxy-2-nitro-4-(trifluoromethyl)benzene acetonitrile
IUPAC: 2-[5-methoxy-2-nitro-4-(trifluoromethyl)phenyl]acetonitrile
현지명: 2-(4-(트리플루오로메틸)-2,5-디메톡시페닐)아세토니트릴
영어명: 2-(4-(trifluoromethyl)-2,5-dimethoxyphenyl)acetonitrile
분자식: C10H7F3N2O3
분자량: 260.17

이름 및 동의어

178896-77-0DTXSID708923585-METHOXY-2-NITRO-4-(TRIFLUOROMETHYL)BENZENE ACETONITRILERefChem:303764DTXCID0010795132-(5-Methoxy-2-nitro-4-(trifluoromethyl)phenyl)acetonitrile2-[5-methoxy-2-nitro-4-(trifluoromethyl)phenyl]acetonitrile2-[5-Methoxy-2-nitro-4-(trifluoromethyl)phenyl]-acetonitrileBenzeneacetonitrile, 5-methoxy-2-nitro-4-(trifluoromethyl)-MFCD118485545-Methoxy-2-nitro-4-(trifluoromethyl)phenylacetonitrileSCHEMBL7078048

이름 더 보기

2-(4-(트리플루오로메틸)-2,5-디메톡시페닐)아세토니트릴2-(4-(trifluoromethyl)-2,5-dimethoxyphenyl)acetonitrile[5-Methoxy-2-nitro-4-(trifluoromethyl)phenyl]acetonitrile

SBB102276AKOS005072250DD-0057DB-013899CS-0131285G79003F620316(5-Methoxy-2-nitro4-trifluoromethylphenyl)acetonitrile

데이터베이스 식별자

CAS: 178896-77-0

물성

구조 계산 물성

XLogP: 2.3
극성 표면적: 78.8 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 7
회전 가능 결합 수: 2
무거운 원자 수: 18
형식 전하: 0
복잡도: 358

물리화학적 성질

녹는점: 102 · 102-106 °C
끓는 점: 359.5 · 359.5±42.0 °C(Predicted)
밀도: 1.406 · 1.406
물리적 상태: solid
InChI: 1S/C10H7F3N2O3/c1-18-9-4-6(2-3-14)8(15(16)17)5-7(9)10(11,12)13/h4-5H,2H2,1H3
InChIKey: IANAREFPKLOIAF-UHFFFAOYSA-N
SMILES: COc1cc(CC#N)c(cc1C(F)(F)F)[N+]([O-])=O

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

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

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk: 3
risk_code: 20/21/22-36/37/38
hazard_code: Xn
safety_code: 26-37/39
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 13 - Non Combustible Solids