4-(ジフルオロメトキシ)安息香酸

4-(Difluoromethoxy)benzoic acid

HCID 737360CAS 4837-20-1

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C(O)c1ccc(OC(F)F)cc1
InChIKey: BSNNYLYELGBSBA-UHFFFAOYSA-N
分子式: C8H6F2O3
平均分子量: 188.13 g/mol
単同位体質量: 188.02850037

名称と識別子

優先名称: 4-(Difluoromethoxy)benzoic acid
IUPAC: 4-(difluoromethoxy)benzoic acid
現地名: 4-(ジフルオロメトキシ)安息香酸
英語名: 4-(DIFLUOROMETHOXY)BENZOIC ACID
分子式: C8H6F2O3
分子量: 188.13

名称と別名

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

名称をさらに表示

4-(ジフルオロメトキシ)安息香酸α,α-ジフルオロ-p-アニス酸P-(ジフルオロメトキシ)安息香酸JRD-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

データベース識別子

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

物性

構造計算による物性

XLogP: 2.9
極性表面積: 46.5 Å²
水素結合供与体数: 1
水素結合受容体数: 5
回転可能結合数: 3
重原子数: 13
形式電荷: 0
複雑度: 176

物理化学的性質

融点: 169 · 169-171 °C (lit.)
沸点: 272.1 · 272.1±30.0 °C(Predicted)
比重(密度): 1.37 · 1.370±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
外見: powder to crystal
酸解離定数(Pka): 4.02 · 4.02±0.10(Predicted)
色: White to Light yellow
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
CAS データベース: 4837 · 4837-20-1(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

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.