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1045709-38-3

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Basic Information
CAS No.: 1045709-38-3
Name: (3-Nitromethyloxetan-3-yl)acetic acid ethyl ester
Article Data: 4
Molecular Structure:
Molecular Structure of 1045709-38-3 ((3-Nitromethyloxetan-3-yl)acetic acid ethyl ester)
Formula: C8H13NO5
Molecular Weight: 203.19
Synonyms: Ethyl 2-[3-(nitromethyl)oxetan-3-yl]acetate;
Density: 1.206 g/cm3
Boiling Point: 301.5 °C at 760 mmHg
Flash Point: 135.9 °C
Risk Codes: 36/37/38
Safety: 26-36
PSA: 81.35000
LogP: 0.75610
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Specification

The (3-Nitromethyloxetan-3-yl)acetic acid ethyl ester has CAS registry number 1045709-38-3. This chemical's molecular formula is C8H13NO5 and molecular weight is 203.19. What's more, its systematic name is Ethyl 2-[3-(nitromethyl)oxetan-3-yl]acetate.

Physical properties about (3-Nitromethyloxetan-3-yl)acetic acid ethyl ester are: (1)ACD/LogP: 0.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.55; (4)ACD/LogD (pH 7.4): 0.47; (5)ACD/BCF (pH 5.5): 1.54; (6)ACD/BCF (pH 7.4): 1.29; (7)ACD/KOC (pH 5.5): 47.38; (8)ACD/KOC (pH 7.4): 39.63; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 81.35 Å2; (13)Index of Refraction: 1.463; (14)Molar Refractivity: 46.42 cm3; (15)Molar Volume: 168.3 cm3; (16)Polarizability: 18.4×10-24 cm3; (17)Surface Tension: 46.8 dyne/cm; (18)Density: 1.206 g/cm3; (19)Flash Point: 135.9 °C; (20)Enthalpy of Vaporization: 54.16 kJ/mol; (21)Boiling Point: 301.5 °C at 760 mmHg; (22)Vapour Pressure: 0.00105 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: CCOC(=O)CC1(COC1)C[N+](=O)[O-]
(2) InChI: InChI=1/C8H13NO5/c1-2-14-7(10)3-8(4-9(11)12)5-13-6-8/h2-6H2,1H3
(3) InChIKey: ADFBBDNXRMDBHN-UHFFFAOYAV