3-NITRO-5-(트리플루오로메틸)벤조산

3-Nitro-5-(trifluoromethyl)benzoic acid

HCID 616602CAS 328-80-3

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C(O)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1
InChIKey: ODCLHXGXGFBBTA-UHFFFAOYSA-N
분자식: C8H4F3NO4
평균 분자량: 235.12 g/mol
단동위원소 질량: 235.00924227

이름 및 식별자

우선 이름: 3-Nitro-5-(trifluoromethyl)benzoic acid
IUPAC: 3-nitro-5-(trifluoromethyl)benzoic acid
현지명: 3-NITRO-5-(트리플루오로메틸)벤조산
영어명: 3-Nitro-5-(trifluoromethyl)benzoic acid
분자식: C8H4F3NO4
분자량: 235.12

이름 및 동의어

3-Nitro-5-(trifluoromethyl)benzoic acid328-80-33-Nitro-5-trifluoromethylbenzoic acidODCLHXGXGFBBTA-UHFFFAOYSA-DTXSID10346941RefChem:95003DTXCID70298013630-023-7InChI=1/C8H4F3NO4/c9-8(10,11)5-1-4(7(13)14)2-6(3-5)12(15)16/h1-3H,(H,13,14)ODCLHXGXGFBBTA-UHFFFAOYSA-NMFCD000245093-Trifluoromethyl-5-nitrobenzoic Acid

이름 더 보기

3-NITRO-5-(트리플루오로메틸)벤조산BUTTPARK 25\01-30RARECHEM AL BO 1012LABOTEST-BB LT004543893-nitro-5-trifluoromethylbenzoic zoic5-(Trifluoromethyl)-3-nitrobenzoic acid3-Nitro-5-(trifluoromethyl)benzoicacid97%

STR05281CL80965-Trifluoromethyl-3-nitrobenzoic acida,a,a-trifluoro-5-nitro-m-toluic acidAC-40035-nitro-3-(trifluoromethyl)benzoic acidT13443-Carboxy-5-nitrobenzotrifluoride

데이터베이스 식별자

CAS: 328-80-3
PubChem CID: 616602
DTXSID: DTXSID10346941
ChEMBL: CHEMBL2179900
EC Number: 630-023-7
Nikkaji: J261.109K

물성

구조 계산 물성

XLogP: 2.2
극성 표면적: 83.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 7
회전 가능 결합 수: 1
무거운 원자 수: 16
형식 전하: 0
복잡도: 299

물리화학적 성질

녹는점: 128 °C · 128 °C
끓는 점: 309.9 · 309.9±42.0 °C(Predicted)
밀도: 1.596 · 1.596±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: powder to crystal
산도 계수 (pKa): 3.05 · 3.05±0.10(Predicted)
색상: White to Light yellow to Light orange
BRN: 2284651 · 2284651

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (80.9%): 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 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.