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| CAS No.: | 127913-44-4 |
|---|---|
| Name: | (S)-4-Chloro-3-hydroxybutyronitrile |
| Article Data: | 13 |
| Molecular Structure: | |
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| Formula: | C4H6ClNO |
| Molecular Weight: | 119.551 |
| Synonyms: | Butanenitrile,4-chloro-3-hydroxy-, (S)-;(S)-(-)-4-Chloro-3-hydroxybutyronitrile; |
| EINECS: | 1308068-626-2 |
| Density: | 1.229 g/cm3 |
| Boiling Point: | 286.2 °C at 760 mmHg |
| Flash Point: | 126.9 °C |
| Appearance: | colorless to light yellow liquid |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 44.02000 |
| LogP: | 0.49978 |
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Specification
The CAS register number of (S)-4-Chloro-3-hydroxybutyronitrile is 127913-44-4. It also can be called as Butanenitrile,4-chloro-3-hydroxy-, (3S)- and the systematic name about this chemical is (3R)-4-chloro-3-hydroxybutanenitrile. The molecular formula about this chemical is C4H6ClNO and the molecular weight is 119.55. It belongs to the Chiral.
Physical properties about (S)-4-Chloro-3-hydroxybutyronitrile are: (1)ACD/LogP: -0.22; (2)ACD/LogD (pH 5.5): -0.22; (3)ACD/LogD (pH 7.4): -0.22; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 18.05; (7)ACD/KOC (pH 7.4): 18.05; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 33.02Å2; (12)Index of Refraction: 1.464; (13)Molar Refractivity: 26.83 cm3; (14)Molar Volume: 97.2 cm3; (15)Polarizability: 10.63x10-24cm3; (16)Surface Tension: 45.2 dyne/cm; (17)Enthalpy of Vaporization: 60.96 kJ/mol; (18)Boiling Point: 286.2 °C at 760 mmHg; (19)Vapour Pressure: 0.000304 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: N#CC[C@@H](O)CCl
(2)InChI: InChI=1/C4H6ClNO/c5-3-4(7)1-2-6/h4,7H,1,3H2/t4-/m1/s1
(3)InChIKey: LHBPNZDUNCZWFL-SCSAIBSYBQ
(4)Std. InChI: InChI=1S/C4H6ClNO/c5-3-4(7)1-2-6/h4,7H,1,3H2/t4-/m1/s1
(5)Std. InChIKey: LHBPNZDUNCZWFL-SCSAIBSYSA-N+