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| CAS No.: | 100306-34-1 |
|---|---|
| Name: | (S)-3-Chloro-1-phenyl-1-propanol |
| Article Data: | 45 |
| Cas Database | |
| Molecular Structure: | |
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| Formula: | C9H11ClO |
| Molecular Weight: | 170.639 |
| Synonyms: | Benzenemethanol,α-(2-chloroethyl)-, (S)-;(-)-3-Chloro-1-phenyl-1-propanol;(S)-(-)-3-Chloro-1-phenyl-1-propanol;(S)-3-Chloro-1-phenyl-propanol;(αS)-α-(2-Chloroethyl)benzenemethanol; |
| EINECS: | 626-422-0 |
| Density: | 1.149 g/cm3 |
| Melting Point: | 58-60 °C(lit.) |
| Boiling Point: | 296.4 °C at 760 mmHg |
| Flash Point: | 132 °C |
| Appearance: | white to light yellow crystal powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38-38-37-36 |
| Safety: | 26-37/39-39-37 |
| PSA: | 20.23000 |
| LogP: | 2.34890 |
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Specification
This chemical has the IUPAC name (1S)-3-chloro-1-phenylpropan-1-ol. With the CAS registry number 100306-34-1, it is also known as benzenemethanol, α-(2-chloroethyl)-, (αS)-. Its molecular formula is C9H11ClO and its molecular weight is 170.64. However, it should be sealed in the cool and dry place where the room is ventilated. Keep it away from the sources of ignition.
Other characteristics of the (1S)-3-chloro-1-phenylpropan-1-ol can be summarised as followings: (1)ACD/LogP: 2.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.2; (4)ACD/LogD (pH 7.4): 2.2; (5)ACD/BCF (pH 5.5): 27.44; (6)ACD/BCF (pH 7.4): 27.44; (7)ACD/KOC (pH 5.5): 372.6; (8)ACD/KOC (pH 7.4): 372.6; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 9.23 Å2; (13)Index of Refraction: 1.543; (14)Molar Refractivity: 46.82 cm3; (15)Molar Volume: 148.3 cm3; (16)Polarizability: 18.56×10-24cm3; (17)Surface Tension: 41.8 dyne/cm; (18)Density: 1.149 g/cm3; (19)Flash Point: 132 °C; (20)Enthalpy of Vaporization: 56.62 kJ/mol; (21)Boiling Point: 296.4 °C at 760 mmHg; (22)Vapour Pressure: 0.000651 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. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1.SMILES: ClCC[C@H](O)c1ccccc1
2.InChI: InChI=1/C9H11ClO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2/t9-/m0/s1
3.InChIKey: JZFUHAGLMZWKTF-VIFPVBQEBJ