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51908-64-6

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Basic Information
CAS No.: 51908-64-6
Name: 4-Chloro-1-butyne
Article Data: 11
Molecular Structure:
Molecular Structure of 51908-64-6 (4-Chloro-1-butyne)
Formula: C4H5Cl
Molecular Weight: 88.5367
Synonyms: 4-Chloro-1-butyne
Density: 0.986 g/cm3
Boiling Point: 96.5 °C at 760 mmHg
Flash Point: 8.2 °C
Solubility: 3730 mg/L at 25 °C
Hazard Symbols: T,Xn
Risk Codes: 25-43-41-22
Safety: 45-36/37/39-26
PSA: 0.00000
LogP: 1.24850
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Specification

The IUPAC name of 4-Chloro-1-butyne is 4-Chlorobut-1-yne. With the CAS registry number 51908-64-6, it is also named as 1-Butyne, 4-chloro-. In addition, its molecular formula is C4H5Cl and its molecular weight is 88.54. 

The other characteristics of 4-Chloro-1-butyne can be summarized as: (1)ACD/LogP: 1.43; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.42; (4)ACD/LogD (pH 7.4): 1.42; (5)ACD/BCF (pH 5.5): 7.13; (6)ACD/BCF (pH 7.4): 7.13; (7)ACD/KOC (pH 5.5): 141.96; (8)ACD/KOC (pH 7.4): 141.96; (9)H bond acceptors: 0; (10)H bond donors: 0; (11)Freely Rotating Bonds: 1 ; (12)Index of Refraction: 1.431; (13)Molar Refractivity: 23.25 cm3; (14)Molar Volume: 89.7 cm3; (15)Polarizability: 9.21×10-24cm3; (16)Surface Tension: 29.3 dyne/cm; (17)Density: 0.986 g/cm3; (18)Flash Point: 8.2 °C; (19)Enthalpy of Vaporization: 32.22 kJ/mol; (20)Boiling Point: 96.5 °C at 760 mmHg; (21)Vapour Pressure: 49.6 mmHg at 25 °C; (22)Water Solubility: 3730 mg/L at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:ClCCC#C
(2)InChI:InChI=1/C4H5Cl/c1-2-3-4-5/h1H,3-4H2
(3)InChIKey:SCALDUUTBUBDKM-UHFFFAOYAJ
(4)Std. InChI:InChI=1S/C4H5Cl/c1-2-3-4-5/h1H,3-4H2
(5)Std. InChIKey:SCALDUUTBUBDKM-UHFFFAOYSA-N