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Cas Database

Name	1,3-Adamantanedicarbonyl dichloride	EINECS	N/A
CAS No.	29713-15-3	Density	1.441 g/cm³
PSA	34.14000	LogP	3.10380
Solubility	N/A	Melting Point	89-90 °C
Formula	C₁₂H₁₄Cl₂O₂	Boiling Point	318 °C at 760 mmHg
Molecular Weight	261.148	Flash Point	161 °C
Transport Information	N/A	Appearance	N/A
Safety		Risk Codes	N/A
Molecular Structure		Hazard Symbols	N/A
Synonyms	1,3-Adamantanedicarbonylchloride (8CI);1,3-Adamantanedicarbonyl dichloride;	Article Data	23

1,3-Adamantanedicarbonyl dichloride Synthetic route

: 39269-10-8
adamantane-1,3-dicarboxylic acid

: 29713-15-3
1,3-adamantanedicarbonyl chloride

Conditions

Conditions	Yield
With thionyl chloride	99%
With thionyl chloride at 20 - 95℃; for 6h;	93%
With thionyl chloride Heating;

adamantane-dicarboxylic acid-(1.3): adamantane-dicarboxylic acid-(1.3)

: 29713-15-3
1,3-adamantanedicarbonyl chloride

Conditions

Conditions	Yield
With thionyl chloride

: 828-51-3
1-Adamantanecarboxylic acid

: 29713-15-3
1,3-adamantanedicarbonyl chloride

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: sulfuric acid; nitric acid / 6 h / 0 °C 2: thionyl chloride / 3 h / Reflux View Scheme

: 6525-53-7, 16422-27-8, 40149-68-6
L-glutamic acid dimethyl ester

: 29713-15-3
1,3-adamantanedicarbonyl chloride

: (S)-2-{[3-((S)-1,3-Bis-methoxycarbonyl-propylcarbamoyl)-adamantane-1-carbonyl]-amino}-pentanedioic acid dimethyl ester

Conditions

Conditions	Yield
With triethylamine In dichloromethane	99%

: 6384-18-5
L-Aspartic acid dimethyl ester

: 29713-15-3
1,3-adamantanedicarbonyl chloride

: (S)-2-{[3-((S)-1,2-Bis-methoxycarbonyl-ethylcarbamoyl)-adamantane-1-carbonyl]-amino}-succinic acid dimethyl ester

Conditions

Conditions	Yield
With triethylamine In dichloromethane	98%

: 504-29-0
2-aminopyridine

: 29713-15-3
1,3-adamantanedicarbonyl chloride

: 188110-31-8
1,3-bis[(pyrid-2-ylamino)carbonyl]adamantane

Conditions

Conditions	Yield
With triethylamine In dichloromethane at 20℃; for 24h; Acylation;	95%

: 29713-15-3
1,3-adamantanedicarbonyl chloride

: 13512-31-7
N-(benzyloxycarbonyl)-L-tyrosine methyl ester

: Adamantane-1,3-dicarboxylic acid bis-[4-((S)-2-benzyloxycarbonylamino-2-methoxycarbonyl-ethyl)-phenyl] ester

Conditions

Conditions	Yield
With dmap In dichloromethane; acetonitrile at 20℃; for 12h; Substitution;	95%

: 29713-15-3
1,3-adamantanedicarbonyl chloride

: 62472-39-3
1,3-adamantane dicarbonamide

Conditions

Conditions	Yield
With ammonium hydroxide for 3h; Heating;	94%
With ammonium hydroxide In benzene
With ammonia In benzene	10.58 g

: 29713-15-3
1,3-adamantanedicarbonyl chloride

: 1,3-adamantanedicarbonyl azide

Conditions

Conditions	Yield
With sodium azide In water; acetone at 0 - 12℃; for 0.666667h;	93%
With sodium azide In water; 1,2-dichloro-ethane cooling;

: 29713-15-3
1,3-adamantanedicarbonyl chloride

: (S)-2-[(S)-2-benzyloxycarbonylamino-3-(4-hydroxyphenyl)propionylamino]-4-methylpentanoic acid methyl ester

: Adamantane-1,3-dicarboxylic acid bis-{4-[(S)-2-benzyloxycarbonylamino-2-((S)-1-methoxycarbonyl-3-methyl-butylcarbamoyl)-ethyl]-phenyl} ester

Conditions

Conditions	Yield
With dmap In dichloromethane; acetonitrile at 20℃; for 12h; Substitution;	88%

1,3-Adamantanedicarbonyl dichloride Specification

The cas register number of 1,3-Adamantanedicarbonyl dichloride is 29713-15-3. It also can be called as Tricyclo[3.3.1.13,7]decane-1,3-dicarbonyl dichloride and the Systematic name about this chemical is tricyclo[3.3.1.13,7]decane-1,3-dicarbonyl dichloride.

Physical properties about 1,3-Adamantanedicarbonyl dichloride are: (1)ACD/LogP: 2.76; (2)ACD/LogD (pH 5.5): 2.76; (3)ACD/LogD (pH 7.4): 2.76; (4)ACD/BCF (pH 5.5): 73.25; (5)ACD/BCF (pH 7.4): 73.25; (6)ACD/KOC (pH 5.5): 752.39; (7)ACD/KOC (pH 7.4): 752.39; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 34.14Å²; (11)Index of Refraction: 1.586; (12)Molar Refractivity: 60.86 cm³; (13)Molar Volume: 181.2 cm³; (14)Polarizability: 24.12x10^-24cm³; (15)Surface Tension: 57.4 dyne/cm; (16)Enthalpy of Vaporization: 55.94 kJ/mol; (17)Boiling Point: 318 °C at 760 mmHg; (18)Vapour Pressure: 0.000372 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: ClC(=O)C13CC2CC(C(Cl)=O)(CC(C1)C2)C3
(2)InChI: InChI=1/C12H14Cl2O2/c13-9(15)11-2-7-1-8(4-11)5-12(3-7,6-11)10(14)16/h7-8H,1-6H2
(3)InChIKey: LKRUZYNPJUZODM-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C12H14Cl2O2/c13-9(15)11-2-7-1-8(4-11)5-12(3-7,6-11)10(14)16/h7-8H,1-6H2
(5)Std. InChIKey: LKRUZYNPJUZODM-UHFFFAOYSA-N

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