4-(디플루오로메톡시)벤조익 산

4-(Difluoromethoxy)benzoic acid

HCID 737360CAS 4837-20-1

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C(O)c1ccc(OC(F)F)cc1
InChIKey: BSNNYLYELGBSBA-UHFFFAOYSA-N
분자식: C8H6F2O3
평균 분자량: 188.13 g/mol
단동위원소 질량: 188.02850037

이름 및 식별자

우선 이름: 4-(Difluoromethoxy)benzoic acid
IUPAC: 4-(difluoromethoxy)benzoic acid
현지명: 4-(디플루오로메톡시)벤조익 산
영어명: 4-(DIFLUOROMETHOXY)BENZOIC ACID
분자식: C8H6F2O3
분자량: 188.13

이름 및 동의어

4-(Difluoromethoxy)benzoic acid4837-20-1DTXSID70353232RefChem:97429DTXCID80304295625-589-7MFCD00221454Benzoic acid, 4-(difluoromethoxy)-4-Difluoromethoxy-benzoic acidp-difluoroanisic acid4-difluoromethoxybenzoic acidAK-968/13278120

이름 더 보기

4-(디플루오로메톡시)벤조익산JRD-0460SBB003678AKOS B006807470104_ALDRICHTIMTEC-BB SBB003678RARECHEM AL BO 07354-(Difluoromethoxy)benzoicacid98%

4-(Difluoromethoxy)benzoicacid4-difluoromethoxy benzoic acidp-(difluoromethoxy)benzoic acidSCHEMBL1018588SCHEMBL28208867HMS1763K06alpha,alpha-Difluoro-p-anisic AcidSMSSF-0041023

데이터베이스 식별자

CAS: 4837-20-1
PubChem CID: 737360
DTXSID: DTXSID70353232
EC Number: 625-589-7

물성

구조 계산 물성

XLogP: 2.9
극성 표면적: 46.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 3
무거운 원자 수: 13
형식 전하: 0
복잡도: 176

물리화학적 성질

녹는점: 169 · 169-171 °C (lit.)
끓는 점: 272.1 · 272.1±30.0 °C(Predicted)
밀도: 1.37 · 1.370±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: powder to crystal
산도 계수 (pKa): 4.02 · 4.02±0.10(Predicted)
색상: 흰색에서 밝은 노란색
BRN: 2615223 · 2615223
InChI: 1S/C8H6F2O3/c9-8(10)13-6-3-1-5(2-4-6)7(11)12/h1-4,8H,(H,11,12)
InChIKey: BSNNYLYELGBSBA-UHFFFAOYSA-N
SMILES: OC(=O)c1ccc(OC(F)F)cc1

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 48 reports by companies from 8 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.