5-(Difluoromethoxy)-2-methylbenzoic acid

HCID 18925635

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 1227153-21-0
標準SMILES: Cc1ccc(OC(F)F)cc1C(=O)O
InChIKey: XEUPBYMJZYUGHQ-UHFFFAOYSA-N
分子式: C9H8F2O3
平均分子量: 202.15 g/mol
単同位体質量: 202.04415044

名称と識別子

優先名称: 5-(Difluoromethoxy)-2-methylbenzoic acid
IUPAC: 5-(difluoromethoxy)-2-methylbenzoic acid
英語名: 5-(difluoromethoxy)-2-methylbenzoic acid
分子式: C9H8F2O3
分子量: 202.15

名称と別名

5-(difluoromethoxy)-2-methylbenzoic acid1227153-21-0RefChem:531112862-821-85-(difluoromethoxy)-2-methylbenzoicacidSCHEMBL2324602MFCD23711922H67131EN300-5134769A1-45868Z1509045151Benzoic acid, 5-(difluoromethoxy)-2-methyl-

データベース識別子

CAS: 1227153-21-0
PubChem CID: 18925635
EC Number: 862-821-8

物性

構造計算による物性

XLogP: 2.7
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: 14
形式電荷: 0
複雑度: 208

物理化学的性質

沸点: 300.2 · 300.2±37.0 °C(Predicted)
比重(密度): 1.316 · 1.316±0.06 g/cm3(Predicted)
酸解離定数(Pka): 3.57 · 3.57±0.25(Predicted)

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 (100%): 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.