CAS 5802-17-5 6-methoxy-3,4-dihydro-2H-1-benzopyran-4-one (HCID 4612168)

基本情報

CAS: 5802-17-5
標準SMILES: COc1ccc2c(c1)C(=O)CCO2
InChIKey: LQIYOSKKKUPTRP-UHFFFAOYSA-N
分子式: C10H10O3
平均分子量: 178.18 g/mol
単同位体質量: 178.06299418

名称と識別子

優先名称: 6-methoxy-3,4-dihydro-2H-1-benzopyran-4-one
IUPAC: 6-methoxy-2,3-dihydrochromen-4-one
現地名: 6-メトキシ-4-クロマノン
英語名: 6-Methoxy-4-chromanone
分子式: C10H10O3
分子量: 178.18

名称と別名

6-methoxy-3,4-dihydro-2H-1-benzopyran-4-oneRefChem:543632870-582-66-methoxychroman-4-one5802-17-56-Methoxy-4-Chromanone6-methoxy-2,3-dihydrochromen-4-oneMFCD001901596-methoxy-2,3-dihydro-4H-chromen-4-one6-methoxy-chroman-4-oneDTXSID40404866M3135

名称をさらに表示

6-メトキシ-4-クロマノン4-Chromanone, 6-methoxy-2,3-Dihydro-6-methoxy-4H-chromen-4-one6-methoxybenzenebenzodihydropyran-4-one2,3-Dihydro-6-methoxy-4H-benzopyran-4-one2,3-Dihydro-6-methoxy-4H-1-benzopyran-4-oneJR-14070, 2,3-Dihydro-6-methoxychromen-4-one, 97%

F1911-3048Z2837245504H-1-Benzopyran-4-one, 2,3-dihydro-6-methoxy-2,3-Dihydro-6-methoxychromen-4-oneA156676-Methoxy-2,3-dihydro-4H-1-benzopyran-4-oneSCHEMBL769313orb3029753

データベース識別子

CAS: 5802-17-5
PubChem CID: 4612168
DTXSID: DTXSID40404866
EC Number: 870-582-6
Nikkaji: J1.185.764G

物性

構造計算による物性

XLogP: 1.3
極性表面積: 35.5 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 13
形式電荷: 0
複雑度: 202

物理化学的性質

融点: 48 °C · 48 °C
沸点: 178 · 178-180 °C(Press: 23 Torr)
比重(密度): 1.205 · 1.205
貯蔵温度: Sealed in dry,Room Temperature
外見: powder to lump
色: Light yellow to Yellow to Orange
InChI: InChI=1S/C10H10O3/c1-12-7-2-3-10-8(6-7)9(11)4-5-13-10/h2-3,6H,4-5H2,1H3
InChIKey: LQIYOSKKKUPTRP-UHFFFAOYSA-N
SMILES: C1OC2=CC=C(OC)C=C2C(=O)C1

安全と法規制

GHS分類

GHS Classification · 4 件

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, P319, P321, P330, 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.