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1517-22-2

Basic Information
CAS No.: 1517-22-2
Name: PHENANTHRENE-D10
Article Data: 5
Molecular Structure:
Molecular Structure of 1517-22-2 (PHENANTHRENE-D10)
Formula: C14D10
Molecular Weight: 188.154
Synonyms: Perdeuterated phenanthrene;Perdeuteriophenanthrene;Perdeuterophenanthrene;[2H10]Phenanthracene;Phenanthrene-d10(6CI,7CI,8CI,9CI);
Density: 1.194 g/cm3
Melting Point: 98-100 °C(lit.)
Boiling Point: 337.4 °C at 760 mmHg
Flash Point: 146.6 °C
Hazard Symbols: HarmfulXn,DangerousN,ToxicT
Risk Codes: 22-36/37/38-50/53-63-43-23/24/25-45-39/23/24/25
Safety: 26-60-61-36/37-24/25-23-53-45
Transport Information: UN 3077 9
PSA: 0.00000
LogP: 3.99300
Synthetic route
85-01-8

phenanthrene

1517-22-2

decadeuterio-phenanthrene

Conditions
ConditionsYield
With water-d2; hydrogen chloride at 250℃; for 50h;91%
With deuteriated sodium hydroxide; water-d2 at 420 - 430℃; for 24h; supercritical pressure;82%
With deuterated potassium amide; ammonia-d3
With Deloxan; water-d2 at 325℃; for 24h; Substitution;
1517-22-2

decadeuterio-phenanthrene

113451-49-3

<2H8>-phenanthrene-9,10-quinone

Conditions
ConditionsYield
With chromium(VI) oxide; acetic acid at 60℃; for 0.5h;84%
1517-22-2

decadeuterio-phenanthrene

75-31-0

isopropylamine

9-propylamino-9,10-dihydro<2H10>phenanthrene

Conditions
ConditionsYield
With benzene-1,3-dicarbonitrile In water-d2; acetonitrile for 10h; Irradiation; Yield given;
1517-22-2

decadeuterio-phenanthrene

A

9-hydroxyphenanthrene-d9

B

2-hydroxyphenanthrene-d9

C

1-hydroxyphenanthrene-d9

D

3-hydroxyphenanthrene-d9

Conditions
ConditionsYield
Stage #1: decadeuterio-phenanthrene With Dichloromethyl methyl ether; tin(IV) chloride In dichloromethane at 20℃;
Stage #2: With 3-chloro-benzenecarboperoxoic acid In dichloromethane for 1h; Heating;
Stage #3: With potassium hydroxide at 20℃; for 1h; Further byproducts given;
1517-22-2

decadeuterio-phenanthrene

A

2-hydroxyphenanthrene-d9

B

3-hydroxyphenanthrene-d9

Conditions
ConditionsYield
Stage #1: decadeuterio-phenanthrene With tin(IV) chloride In 1,2-dichloro-ethane at 20℃;
Stage #2: With 3-chloro-benzenecarboperoxoic acid In 1,2-dichloro-ethane at 80℃;
Stage #3: With potassium hydroxide
1517-22-2

decadeuterio-phenanthrene

113474-60-5

1,3-diphenyl<4,5,6,7,8,9,10,11-2H8>cyclopentaphenanthren-2-one

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 84 percent / CrO3, aq. AcOH / 0.5 h / 60 °C
2: 50 percent / KOH / ethanol / 0.08 h / Heating
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Specification

The Phenanthrene-1,2,3,4,5,6,7,8,9,10-d10, with the CAS registry number 1517-22-2, is also known as Perdeuterated phenanthrene. This chemical's molecular formula is C14D10 and molecular weight is 188.29. What's more, its systematic name is (2H10)Phenanthrene and it belongs to the product categories of Alpha Sort; PER - POLA; P-SAlphabetic; Volatiles/ Semivolatiles; Alphabetical Listings; P; Stable Isotopes; 600 Series Wastewater Methods; EPA; Method 625. The product should be sealed and stored at the temperature of 2-8 °C and it should be protected from oxidizers.

Physical properties of Phenanthrene-1,2,3,4,5,6,7,8,9,10-d10 are: (1)ACD/LogP: 4.68; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.68; (4)ACD/LogD (pH 7.4): 4.68; (5)ACD/BCF (pH 5.5): 2121.08; (6)ACD/BCF (pH 7.4): 2121.08; (7)ACD/KOC (pH 5.5): 8370.39; (8)ACD/KOC (pH 7.4): 8370.39; (9)Index of Refraction: 1.714; (10)Molar Refractivity: 61.93 cm3; (11)Molar Volume: 157.6 cm3; (12)Polarizability: 24.55×10-24 cm3; (13)Surface Tension: 47.9 dyne/cm; (14)Density: 1.194 g/cm3; (15)Flash Point: 146.6 °C; (16)Enthalpy of Vaporization: 55.76 kJ/mol; (17)Boiling Point: 337.4 °C at 760 mmHg; (18)Vapour Pressure: 0.000206 mmHg at 25°C; (19)XLogP3: 4.5; (20)Heavy Atom Count: 14; (21)Covalently-Bonded Unit Count: 1.

Preparation: this chemical can be prepared by phenanthrene at the temperature of 250 °C. This reaction will need reagent DCl-D2O 2(w/v) with the reaction time of 50 hours. The yield is about 91%.

Phenanthrene-1,2,3,4,5,6,7,8,9,10-d10 can be prepared by phenanthrene at the temperature of 250 °C

When you are using this chemical, please be cautious about it as the following:
It is harmful if swallowed and it is irritating to eyes, respiratory system and skin. It has the danger of very serious irreversible effects through inhalation, in contact with skin and if swallowed. Besides, it may cause sensitisation by skin contact and cause cancer. Still, it is very toxic to aquatic organisms and may cause long-term adverse effects in the aquatic environment and has possible risk of harm to the unborn child. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. In case of accident or if you feel unwell, you shall seek medical advice immediately (show the label where possible). When using it, you can't breathe gas/fumes/vapour/spray and you need avoid contact with skin and eyes and need wear suitable protective clothing and gloves. In addition, you should avoid exposure and obtain special instructions before use. What's more, this material and its container must be disposed of as hazardous waste and you shall refer to special instructions/safety data sheet and avoid release to the environment.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C2C(=C1)C=CC3=CC=CC=C32
(2)InChI: InChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D
(3)InChIKey: YNPNZTXNASCQKK-LHNTUAQVSA-N