3-乙酰基香豆素 | 3949-36-8
中文名称:
3-乙酰基香豆素
英文名称:
3-acetyl-2H-chromen-2-one
CAS No.:
3949-36-8
分子式:
C1 1 H8 O3
分子量:
188.1794
名称和标识符
MDL
MFCD00006853
InChIKey
CSPIFKKOBWYOEX-UHFFFAOYSA-N
Inchi
1S/C11H8O3/c1-7(12)9-6-8-4-2-3-5-10(8)14-11(9)13/h2-6H,1H3
SMILES
O1C(C(C(C([H])([H])[H])=O)=C([H])C2=C([H])C([H])=C([H])C([H])=C12)=O
BRN
143498
别名信息
- 中文别名 -
3-乙酰基香豆素
3-Acetylcoumarin 3-乙酰基香豆素
3-乙酰基-2H-chromen-2-酮
3-乙酰基羟基香豆素
3-乙酰基香豆素(RG)
3-乙酰香豆素
8-乙酰-6,7-二甲氧基香豆素
3-乙酰基-2H-1-苯并吡喃-2-酮
- 英文别名 -
3-Acetylcoumarin
3-acetyl-2H-chromen-2-one
3-acetylchromen-2-one
ACETYLCOUMARIN, 3-(RG) PrintBack
8-ACETYL DIMETHOXYCOUMARIN
3-Acetylbenzopyran-2-one
NSC 31678
Coumarin, 3-acetyl-
2H-1-Benzopyran-2-one, 3-acetyl-
3-acetyl-1-benzopyran-2-one
ID71XJ0D40
CSPIFKKOBWYOEX-UHFFFAOYSA-N
3-acetyl-2H-1-benzopyran-2-one
NSC31678
3-acetyl-2-oxochromene
3-Acetylcoumarine
3-acetyl coumarin
PubChem8664
Prestwick1_000891
Prestwick0_000891
Maybridge1_000885
Prestwick2_000891
Prestwick3_000891
3-Acetyl-2H-chromen-2-one
MFCD00006853
NS00030585
BSPBio_000702
BPBio1_000774
1ST164480
CAS-3949-36-8
3949-36-8
SCHEMBL181862
DTXSID10192627
AMY202003292
NCGC00016644-01
HMS2097D04
NCGC00016644-02
CHEBI:95250
AKOS001083007
CHEMBL149463
EU-0067526
Z56346915
AI3-61648
MLS002154052
HMS544A05
CHEBI:137384
HMS1570D04
2H-1-Benzopyran-2-one,3-acetyl-
BDBM50353724
PD045713
FT-0614886
NCI60_002723
SPBio_002911
A2200
HMS3059M24
CCG-214663
AB00513949
J-511498
InChI=1/C11H8O3/c1-7(12)9-6-8-4-2-3-5-10(8)14-11(9)13/h2-6H,1H
NSC-31678
BRD-K26954192-001-06-8
3-Acetylcoumarin, 96%
NCGC00179470-01
EINECS 223-541-6
CS-0149257
D78193
BTB 03234
3-Acetyl-2H-chromen-2-one #
A824571
F0150-0014
BRD-K26954192-001-03-5
Q27167088
UNII-ID71XJ0D40
PS-9795
SY048422
AE-641/00804058
3-acetylbenzopyran-2-one
SMR000054344
物化性质
实验特性
LogP
1.99560
PSA
47.28000
折射率
1.4260 (estimate)
沸点
263.17°C (rough estimate)
熔点
121.0 to 125.0 deg-C
闪点
179°C
溶解度
微溶 (1.3 g/L) (25 ºC),
颜色与性状
Powder
最大波长(λmax)
302(EtOH)(lit.)
密度
1.285±0.06 g/cm3 (20 ºC 760 Torr),
计算特性
精确分子量
188.04700
氢键供体数量
0
氢键受体数量
3
可旋转化学键数量
1
同位素质量
188.047
重原子数量
14
复杂度
304
同位素原子数量
0
确定原子立构中心数量
0
不确定原子立构中心数量
0
确定化学键立构中心数量
0
不确定化学键立构中心数量
0
共价键单元数量
1
疏水参数计算参考值(XlogP)
1.8
互变异构体数量
2
表面电荷
0
拓扑分子极性表面积
43.4
海关数据
海关编码
2932209090
海关数据
中国海关编码:
2932209090
概述:
2932209090. 其他内酯. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%
申报要素:
品名, 成分含量, 用途
Summary:
2932209090. other lactones. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%
相关文献
1.
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参考资料
Reaxys RN
143498
Beilstein
17(5)11,367
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