对乙酰氨基苯甲酸 | 556-08-1
中文名称:
对乙酰氨基苯甲酸
英文名称:
4-Acetamidobenzoic acid
CAS No.:
556-08-1
分子式:
C9 H9 NO3
分子量:
179.1727
名称和标识符
MDL
MFCD00002534
InChIKey
QCXJEYYXVJIFCE-UHFFFAOYSA-N
Inchi
1S/C9H9NO3/c1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)
SMILES
O([H])C(C1C([H])=C([H])C(=C([H])C=1[H])N([H])C(C([H])([H])[H])=O)=O
BRN
390602
别名信息
- 中文别名 -
对乙酰氨基苯甲酸
4-乙酰氨基苯甲酸
N-乙酰基对氨基苯甲酸
N-乙酰对氨基苯甲酸
对乙酰胺基苯甲酸
4-乙酰胺基苯甲酸
醋氨苯酸
4-Acetamidobenzoic Acid 4-乙酰氨基苯甲酸
Acedoben(4-(乙酰氨基)苯甲酸)
对乙酰氨基苯甲酸,p-Acetylamino benzoic acid
对乙酰氨基苯甲酸Acedoben
4-乙酰氨基安息香酸
- 英文别名 -
4-Acetamidobenzoic acid
4-(ACETYLAMINO)BENZENECARBOXYLIC ACID
ACETYLATED PABA
N-(4-Carboxyphenyl)acetic acid amide
N-ACETYL-1-AMINO-4-CARBOXYBENZENE
N-ACETYL-4-CARBOXYANILINE
N-ACETYL-PABA
n-acetyl-p-aminobenzoic acid
PAABA
P-ACETAMIDOBENZOIC ACID
P-ACETAMIDOPHENYLCARBOXYLIC ACID
P-ACETAMINOBENZOIC ACID
P-ACETAMINOPHENYLCARBOXYLIC ACID
P-ACETYLAMIDOBENZOIC ACID
P-ACETYLAMINO BENZOIC ACID
P-ACETYLAMINOPHENYLCARBOXYLIC ACID
RARECHEM AL BO 0055
4-(acetylamino)-benzoicaci
4'-Carboxyacetanilide
Acedoben
4-acetaminobenzoic acid
LR-64
N-acetyl-4-aminobenzoic acid
PAAB
p-acetamidobenzoic
p-Acetylamino-benzoic acid
para-acetamidobenzoic acid
p-Carboxyacetanilide
4-(Acetylamino)benzoic acid
p-(Acetamino)benzoic acid
4-Carboxyacetanilide
4-Acetylaminobenzoic acid
Benzoic acid, 4-(acetylamino)-
p-Acetoaminobenzoic acid
Acedobenum
Acedobene
p-Acetylaminobenzoic acid
Para Acetamido Benzoic Acid
Acedobenum [INN-Latin]
Acedobene [INN-French]
Acedoben [INN-Spanish]
Acedoben [INN]
Benzoic acid, p-acetami
NCIOpen2_002848
NSC760374
N-Acetyl-p-aminobenzoic acid
4-Acetamidobenzoicacid
ACEDOBEN [MART.]
DTXCID504392
SR-01000868873
Benzoic acid, p-acetamido-
NSC-760374
NS00009420
Q2823222
4-Acetamidobenzoic acid (4)
SY028998
Para-acetamidobenzoic acid (PAcBA)
SCHEMBL24320
EN300-17813
4-Acetamidobenzoic acid, 98%
NCGC00090820-03
DTXSID5024392
NSC 4002
AI3-16506
CAS-556-08-1
InChI=1/C9H9NO3/c1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13
CS-0013043
UNII-04Z20NMK31
Oprea1_415903
4-acetamido-benzoic acid
04Z20NMK31
BDBM239165
STR03473
CCG-213838
4-acetamido benzoic acid
AB00375897_07
MFCD00002534
F9995-0288
4-Acetylamino-benzoic acid
p-(acetylamino)benzoic acid
CHEBI:46171
Z57042001
NCIOpen2_007777
EINECS 209-114-7
NCGC00257884-01
CHEMBL112687
Tox21_200330
8N-772
NCIOpen2_002391
p-Acetamidobenzoic acid
p-Acetylamino benzoic acid
NCGC00090820-01
HMS2269G12
p-AcetaMinobenzoic A
A0013
MLS002415768
AKOS000104745
556-08-1
NSC-4002
Pharmakon1600-01502412
AC1876
NCIOpen2_007737
N-Acetyl-PABA
HMS3264F12
p-Acetaminophenylcarboxylic acid
NCIOpen2_002646
NCGC00090820-02
4-Acetamidobenzoic acid
N-Acetyl-PABA
4'-Carboxyacetanilide
FT-0617378
Acedoben-d4
ACEDOBEN [WHO-DD]
HMS1715D16
Tox21_111029_1
SMR000112099
p-Acetaminobenzoic acid
4-(acetylamino)-benzoic acid
Tox21_111029
W-105553
DB04500
NCIOpen2_002351
SR-01000868873-2
Benzoic acid, 4-acetamido-
HY-B1250
NSC4002
p-(Acetylamino)benzoic acid
物化性质
实验特性
LogP
1.41620
PSA
66.40000
折射率
1.5600 (estimate)
水溶性
<0.1 g/100 mL at 21 ºC
沸点
439.6°C at 760 mmHg
熔点
259-262 °C (dec.) (lit.)
闪点
219.7±24.0 °C
颜色与性状
针状结晶白色片状或针状结晶。
稳定性
Stable. Combustible. Incompatible with strong oxidizing agents.
溶解性
溶于乙醇,微溶于乙醚,不溶于水。在热盐酸中水解。
密度
1.2822 (rough estimate)
计算特性
精确分子量
179.05800
氢键供体数量
2
氢键受体数量
3
可旋转化学键数量
2
同位素质量
179.058
重原子数量
13
复杂度
207
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)
1.3
互变异构体数量
7
表面电荷
0
拓扑分子极性表面积
66.4
海关数据
海关编码
2924299090
海关数据
中国海关编码:
2924299090
概述:
2924299090. 其他环酰胺(包括环氨基甲酸酯)(包括其衍生物以及他们的盐). 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:30.0%
申报要素:
品名, 成分含量, 用途, 包装
Summary:
2924299090. other cyclic amides (including cyclic carbamates) and their derivatives; salts thereof. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%
生产方法和用途
方法
方法1:以对氨基苯甲酸为原料,经乙酰化而得。将对氨基苯甲酸溶于乙酸乙酯,搅拌下加入乙酐,温度升至70℃。然后冷却过滤,水洗二遍,再用乙醇结晶而得成品。方法2:以对甲苯胺为原料,经乙酰化、氧化而得。乙酰化仍用乙酐为原料,氧化用高锰酸钾,氧化温度为60-70℃。
用途
用于有机合成。
生产方法
方法1:以对氨基苯甲酸为原料,经乙酰化而得。将对氨基苯甲酸溶于乙酸乙酯,搅拌下加入乙酐,温度升至70℃。然后冷却过滤,水洗二遍,再用乙醇结晶而得成品。方法2:以对甲苯胺为原料,经乙酰化、氧化而得。乙酰化仍用乙酐为原料,氧化用高锰酸钾,氧化温度为60-70℃。
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参考资料
Reaxys RN
390602
Beilstein
14(3)1112
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