CAS 5454-03-5 3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-one (HCID 229507)

基本情報

CAS: 5454-03-5
標準SMILES: O=C1CCCCc2ccc(O)cc21
InChIKey: HLXSWBJLBDPTAV-UHFFFAOYSA-N
分子式: C11H12O2
平均分子量: 176.21 g/mol
単同位体質量: 176.08372962

名称と識別子

優先名称: 3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-one
IUPAC: 3-hydroxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
英語名: 3-Hydroxy-6,7,8,9-tetrahydro-benzocyclohepten-5-one
分子式: C11H12O2
分子量: 176.21

名称と別名

5454-03-53-hydroxy-6,7,8,9-tetrahydro-5h-benzo[7]annulen-5-oneDTXSID302818453-hydroxy-6,7,8,9-tetrahydro-5H-benzo(7)annulen-5-oneRefChem:279914DTXCID90232999836-589-33-Hydroxy-6,7,8,9-tetrahydro-benzocyclohepten-5-oneMFCD246894163-hydroxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-oneNSC23239SCHEMBL5145478

名称をさらに表示

5H-Benzocyclohepten-5-one, 6,7,8,9-tetrahydro-3-hydroxy-

HLXSWBJLBDPTAV-UHFFFAOYSA-NNSC-23239AKOS027196658SB37610DB-129440CS-0342432EN300-1256413-hydroxy-6,7,8,9-tetrahydrobenzocyclohepten-5-one

データベース識別子

CAS: 5454-03-5
PubChem CID: 229507
DTXSID: DTXSID30281845
EC Number: 836-589-3

物性

構造計算による物性

XLogP: 2.2
極性表面積: 37.3 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 0
重原子数: 13
形式電荷: 0
複雑度: 200

物理化学的性質

沸点: 356.1 · 356.1±31.0 °C(Predicted)
比重(密度): 1.183 · 1.183±0.06 g/cm3(Predicted)
酸解離定数(Pka): 9.44 · 9.44±0.20(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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.