2-요오도-5-(트리플루오로메틸)벤조산

2-Iodo-5-(trifluoromethyl)benzoic acid

HCID 18451533

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 702641-04-1
표준 SMILES: O=C(O)c1cc(C(F)(F)F)ccc1I
InChIKey: NRBYTEOMUOSDNU-UHFFFAOYSA-N
분자식: C8H4F3IO2
평균 분자량: 316.02 g/mol
단동위원소 질량: 315.92081203

이름 및 식별자

우선 이름: 2-Iodo-5-(trifluoromethyl)benzoic acid
IUPAC: 2-iodo-5-(trifluoromethyl)benzoic acid
현지명: 2-요오도-5-(트리플루오로메틸)벤조산
영어명: 2-Iodo-5-(trifluoromethyl)benzoic acid
분자식: C8H4F3IO2
분자량: 316.02

이름 및 동의어

2-iodo-5-(trifluoromethyl)benzoic acid702641-04-1DTXSID70593979RefChem:262203DTXCID50544742800-349-6MFCD118499312-Iodo-5-trifluorometylbenzoic acidBenzoic acid, 2-iodo-5-(trifluoromethyl)-2-iodo-5-trifluoromethylbenzoic acid2-Iodo-5-(trifluoromethyl)benzoicacid2-iodo-5-trifluorometylbenzoicacid

이름 더 보기

2-요오도-5-(트리플루오로메틸)벤조산3-Carboxy-4-iodobenzotrifluoride2-iodine-5-trifluoromethylbenzoic acid2-Iodo-5-(trifluoromethyl)benzoic acid 97%3-Carboxy-4-iodobenzotrifluoride, 6-Iodo-alpha,alpha,alpha-trifluoro-m-toluic acid

SCHEMBL532092NRBYTEOMUOSDNU-UHFFFAOYSA-N5-trifluoromethyl-2-iodobenzoic acidCL8051SBB052784AKOS015853666CS-W0060315-(Trifluoromethyl)-2-iodobenzoic acid

데이터베이스 식별자

CAS: 702641-04-1
PubChem CID: 18451533
DTXSID: DTXSID70593979
EC Number: 800-349-6

물성

구조 계산 물성

XLogP: 3
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 1
무거운 원자 수: 14
형식 전하: 0
복잡도: 229

물리화학적 성질

녹는점: 171 · 171-172 °C
끓는 점: 301.4 · 301.4±42.0 °C(Predicted)
밀도: 2.005 · 2.005
저장 조건: 2 · 2-8°C(protect from light)
산도 계수 (pKa): 2.43 · 2.43±0.10(Predicted)
물리적 상태: 고체
색상: 흰색에서 황백색까지
InChI: InChI=1S/C8H4F3IO2/c9-8(10,11)4-1-2-6(12)5(3-4)7(13)14/h1-3H,(H,13,14)
InChIKey: NRBYTEOMUOSDNU-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(C(F)(F)F)=CC=C1I

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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.