6,7,8,9-tetrahydro-5H-benzo(7)annulene-5-carboxylic acid

HCID 14822604CAS 14378-56-4

基本情報

標準SMILES: O=C(O)C1CCCCc2ccccc21
InChIKey: IWWVDVJJFIJZQE-UHFFFAOYSA-N
分子式: C12H14O2
平均分子量: 190.24 g/mol
単同位体質量: 190.09937969

名称と識別子

優先名称: 6,7,8,9-tetrahydro-5H-benzo(7)annulene-5-carboxylic acid
IUPAC: 6,7,8,9-tetrahydro-5H-benzo[7]annulene-5-carboxylic acid
英語名: 6,7,8,9-tetrahydro-5H-benzo[7]annulene-5-carboxylic acid
分子式: C12H14O2
分子量: 190.24

名称と別名

6,7,8,9-tetrahydro-5H-benzo[7]annulene-5-carboxylic acid14378-56-46,7,8,9-tetrahydro-5H-benzo(7)annulene-5-carboxylic acidRefChem:538587839-369-5SCHEMBL1844342IWWVDVJJFIJZQE-UHFFFAOYSA-NPAA37856AKOS010488836EN300-220724Z7923772526,7,8,9-tetrahydro-5H-benzo[7]annulene-5-carboxylicacid

名称をさらに表示

5H-Benzocycloheptene-5-carboxylic acid, 6,7,8,9-tetrahydro-

6,7,8,9-tetrahydro-5H-benzocycloheptene-5-carboxylic acid

データベース識別子

CAS: 14378-56-4
PubChem CID: 14822604
EC Number: 839-369-5

物性

構造計算による物性

XLogP: 2.9
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: 1
重原子数: 14
形式電荷: 0
複雑度: 212

物理化学的性質

沸点: 356.2 · 356.2±21.0 °C(Predicted)
比重(密度): 1.144 · 1.144±0.06 g/cm3(Predicted)
酸解離定数(Pka): 4.35 · 4.35±0.20(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.