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| CAS No.: | 127199-16-0 |
|---|---|
| Name: | Carbamic acid, (2-fluorocyclopropyl)-, 1,1-dimethylethyl ester, (1R-cis)- (9CI) |
| Molecular Structure: | |
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| Formula: | C8H14FNO2 |
| Molecular Weight: | 175.203 |
| Synonyms: | Carbamicacid, (2-fluorocyclopropyl)-, 1,1-dimethylethyl ester, (1R-cis)- (9CI);tert-butyl [(1R,2S)-2-fluorocyclopropyl]carbamate;(1R-cis)-(2-Fluorocyclopropyl)carbamic acid tert-butyl ester; |
| Density: | 1.09 g/cm3 |
| Boiling Point: | 238.4 °C at 760 mmHg |
| Flash Point: | 98 °C |
| Appearance: | White to off-white powder |
| PSA: | 38.33000 |
| LogP: | 2.01240 |
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Specification
The (1R-cis)-(2-Fluorocyclopropyl)carbamic acid tert-butyl ester, with the CAS registry number 127199-16-0, has the systematic name of tert-butyl [(1R,2S)-2-fluorocyclopropyl]carbamate. It belongs to the product category of N-BOC. And the molecular formula of the chemical is C8H14FNO2.
The characteristics of (1R-cis)-(2-Fluorocyclopropyl)carbamic acid tert-butyl ester are as followings: (1)ACD/LogP: 0.99; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.99; (4)ACD/LogD (pH 7.4): 0.99; (5)ACD/BCF (pH 5.5): 3.35; (6)ACD/BCF (pH 7.4): 3.35; (7)ACD/KOC (pH 5.5): 82.73; (8)ACD/KOC (pH 7.4): 82.73; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 29.54 Å2; (13)Index of Refraction: 1.444; (14)Molar Refractivity: 42.62 cm3; (15)Molar Volume: 160.4 cm3; (16)Polarizability: 16.89×10-24cm3; (17)Surface Tension: 30.1 dyne/cm; (18)Density: 1.09 g/cm3; (19)Flash Point: 98 °C; (20)Enthalpy of Vaporization: 47.52 kJ/mol; (21)Boiling Point: 238.4 °C at 760 mmHg; (22)Vapour Pressure: 0.0426 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: F[C@H]1C[C@H]1NC(=O)OC(C)(C)C
(2)InChI: InChI=1/C8H14FNO2/c1-8(2,3)12-7(11)10-6-4-5(6)9/h5-6H,4H2,1-3H3,(H,10,11)/t5-,6+/m0/s1
(3)InChIKey: VWSDKMQGCVVQBV-NTSWFWBYBC