CAS 60772-67-0 3-Isopropoxybenzoic acid (HCID 586709)

基本情報

CAS: 60772-67-0
標準SMILES: CC(C)Oc1cccc(C(=O)O)c1
InChIKey: QPVBLLQBUNVSJT-UHFFFAOYSA-N
分子式: C10H12O3
平均分子量: 180.2 g/mol
単同位体質量: 180.07864424

名称と識別子

優先名称: 3-Isopropoxybenzoic acid
IUPAC: 3-propan-2-yloxybenzoic acid
現地名: 3-イソプロポキシ安息香酸
英語名: 3-Isopropoxybenzoic acid
分子式: C10H12O3
分子量: 180.2

名称と別名

3-isopropoxybenzoic acid60772-67-0DTXSID10343016RefChem:1068064DTXCID302940963-propan-2-yloxybenzoic acid3-(1-methylethoxy)benzoic acid3-(propan-2-yloxy)benzoic acidMFCD019221703-IsopropoxybenzoicAcid3-Isopropoxy-benzoic acidBenzoic acid, 3-(1-methylethoxy)-

名称をさらに表示

3-イソプロポキシ安息香酸EU-0019780ZERO/001804SMR000035175AKOS BB/0141AKOS BB-8626ARONIS013065ASISCHEM T31123BUTTPARK 154\04-18

ChemDiv2_0021403-(isopropoxy)benzoic acid3-(methylethoxy)benzoic acid3-iso-propoxybenzoic acid3-isopropoxy benzoic acid3-(1-Methylethoxy)benzoic Acid; 3-Isopropoxybenzoic AcidMLS000077949SCHEMBL592781

データベース識別子

CAS: 60772-67-0
PubChem CID: 586709
DTXSID: DTXSID10343016
ChEMBL: CHEMBL1598933
EC Number: 673-237-6
Nikkaji: J2.496.879K

物性

構造計算による物性

XLogP: 2.8
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: 3
回転可能結合数: 3
重原子数: 13
形式電荷: 0
複雑度: 177

物理化学的性質

融点: 96 · 96-97°C
沸点: 310.4 · 310.4±15.0 °C(Predicted)
比重(密度): 1.13 · 1.130±0.06 g/cm3(Predicted)
貯蔵温度: Room Temperature
溶解性: DMSO（微量）、メタノール（微量）
外見: 個体
酸解離定数(Pka): 1 · pK1:4.15 (20°C)
色: ホワイトからオフホワイト
CAS データベース: 60772 · 60772-67-0(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 (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)

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.；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.