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| CAS No.: | 118-04-7 |
|---|---|
| Name: | 2-(3-Amino-4-chloro-benzoyl)benzoic acid |
| Molecular Structure: | |
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| Formula: | C14H10ClNO3 |
| Molecular Weight: | 275.691 |
| Synonyms: | Benzoicacid, o-(3-amino-4-chlorobenzoyl)- (7CI,8CI);2-(3-Amino-4-chlorobenzoyl)benzoic acid;2-[(3-Amino-4-chlorophenyl)carbonyl]benzoicacid;3'-Amino-4'-chloro-o-benzoylbenzoic acid;4-Chloro-3-aminobenzophenone-2'-carboxylic acid;NSC 74496;o-(3-Amino-4-chlorobenzoyl)benzoic acid; |
| EINECS: | 204-230-4 |
| Density: | 1.418 g/cm3 |
| Melting Point: | 181.5-182.0 °C(Solv: ethanol (64-17-5)) |
| Boiling Point: | 538.6 °C at 760 mmHg |
| Flash Point: | 279.5 °C |
| Appearance: | white crystal |
| Hazard Symbols: |
 Xi
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| Risk Codes: | R36/37/38 |
| PSA: | 80.39000 |
| LogP: | 3.43260 |
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| Conditions | Yield |
|---|---|
| With hydrogen; sodium carbonate; Pt/Al2O3 In water at 60 - 80℃; under 15001.2 - 30002.4 Torr; | 98% |
| Stage #1: 2-(4'-chloro-3'-nitrobenzoyl)benzoic acid With sodium nitrate; potassium carbonate; 5-chloroanthranilic acid; potassium iodide; copper(l) chloride at 60 - 70℃; for 3h; Stage #2: With ammonium chloride; sodium hydrogensulfite at 20 - 50℃; for 1.5h; Concentration; | 95% |
| With chromium dichloride; manganese; chloro-trimethyl-silane In tetrahydrofuran Reduction; | 70% |
| With hydrogenchloride; tin(ll) chloride In ethanol |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: NO2/HNO3 / Ambient temperature 2: SnCl2, aq. HCl / ethanol View Scheme |
| Conditions | Yield |
|---|---|
| With acetic acid |
- 118-04-7
NSC 74496
- 733053-53-7
2-chloro-3-hydroxy-anthraquinone
| Conditions | Yield |
|---|---|
| With sulfuric acid; acetic acid Diazotization.Erhitzen der mit konz.Schwefelsaeure versetzten Diazoloesung auf 200grad; |
- 118-04-7
NSC 74496
A
- 4859-54-5
1-amino-4-bromo-2-chloro-anthraquinone
B
- 117-01-1
2-amino-1-bromo-3-chloro-anthraquinone
| Conditions | Yield |
|---|---|
| With sulfuric acid Behandeln der mit Wasser versetzten Reaktionsloesung mit Brom; |
- 118-04-7
NSC 74496
A
- 117-07-7
1-amino-2-chloro-9,10-anthraquinone
B
- 84-46-8
2-amino-3-chloro-9,10-anthracenedione
| Conditions | Yield |
|---|---|
| With sulfuric acid |
| Conditions | Yield |
|---|---|
| With sulfuric acid at 200℃; |
- 118-04-7
NSC 74496
- 858842-54-3
2-(3-amino-4-chloro-benzyl)-benzoic acid
| Conditions | Yield |
|---|---|
| With ammonium hydroxide; copper(II) sulfate; zinc |
- 118-04-7
NSC 74496
- 68592-12-1
2-(4-chloro-3-chlorosulfonyl-benzoyl)-benzoic acid
| Conditions | Yield |
|---|---|
| With hydrogenchloride; acetic acid; sodium nitrite und anschliessed mit SO2 und CuCl2; |
| Conditions | Yield |
|---|---|
| at 200℃; |
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Specification
The Benzoic acid,2-(3-amino-4-chlorobenzoyl)- , with cas registry number of 118-04-7, belongs to the categorie of Organic acids. Its systematic name and IUPAC name are the same which is called 2-(3-amino-4-chlorobenzoyl)benzoic acid . This chemical is also known as o-(3-Amino-4-chlorobenzoyl)benzoic acid . Its EINECS registry number is 204-230-4.
Physical properties about this chemical are: (1) ACD/LogP: 2.77 ; (2) # of Rule of 5 Violations: 0 ; (3) ACD/LogD (pH 5.5): 0.59 ; (4) ACD/LogD (pH 7.4): -0.33 ; (5) ACD/BCF (pH 5.5): 1 ; (6) ACD/BCF (pH 7.4): 1 ; (7) ACD/KOC (pH 5.5): 4.98 ; (8) ACD/KOC (pH 7.4): 1 ; (9) #H bond acceptors: 4 ; (10) #H bond donors: 3 ; (11) #Freely Rotating Bonds: 4 ; (12) Polar Surface Area: 46.61 Å2 ; (13) Index of Refraction: 1.664; (14) Molar Refractivity: 72.1 cm3 ; (15) Molar Volume: 194.3 cm3 ; (16) Surface Tension: 64.5 dyne/cm ; (17) Density: 1.418 g/cm3 ; (18) Flash Point: 279.5 °C; (19) Enthalpy of Vaporization: 85.86 kJ/mol ; (20) Boiling Point: 538.6 °C at 760 mmHg ; (21) Vapour Pressure: 1.97E-12 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1) SMILES:Clc2ccc(C(=O)c1ccccc1C(=O)O)cc2N;
(2) InChI:InChI=1/C14H10ClNO3/c15-11-6-5-8(7-12(11)16)13(17)9-3-1-2-4-10(9)14(18)19/h1-7H,16H2,(H,18,19);
(3) InChIKey:MQECGSWGDQIHHD-UHFFFAOYAB