(1R)-3-chloro-1-phenylpropan-1-ol

• ChemBase ID: 4588
• Molecular Formular: C9H11ClO
• Molecular Mass: 170.63604
• Monoisotopic Mass: 170.04984265
• SMILES: c1ccccc1[C@H](O)CCCl
• Canonical SMILES: ClCC[C@H](c1ccccc1)O
• InChI: InChI=1S/C9H11ClO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2/t9-/m1/s1
• InChIKey: JZFUHAGLMZWKTF-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-3-chloro-1-phenylpropan-1-ol
• IUPAC Traditional name: (1R)-3-chloro-1-phenylpropan-1-ol
• Synonyms: (1R)-3-chloro-1-phenylpropan-1-ol; α-(2-Chloroethyl)benzyl alcohol; (R)-(+)-α-(2-Chloroethyl)benzyl alcohol; (R)-(+)-3-Chloro-1-phenylpropanol; (R)-(+)-3-Chloro-1-phenyl-1-propanol; (R)-3-Chloro-1-phenylpropan-1-ol; (R)-(+)-alpha-(2-Chloroethyl)benzyl alcohol; (R)-(+)-3-Chloro-1-phenylpropanol; α-(2-氯乙基)苄醇; (R)-(+)-α-(2-氯乙基)苄醇; (R)-(+)-3-氯-1-苯丙醇; (R)-(+)-3-氯-1-苯基-1-丙醇

Database IDs

• CAS Number: 100306-33-0
• MDL Number: MFCD00075128
• Beilstein Number: 5250766
• PubChem SID: 24860543; 160968020; 99443405
• PubChem CID: 642409

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.444721
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9901127
• LogD (pH = 7.4): 1.9901127
• Log P: 1.9901127
• Molar Refractivity: 46.7528 cm^3
• Polarizability: 18.280256 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.28
• LOG S: -1.91
• Solubility (Water): 2.12e+00 g/l

PROPERTIES

Physical Property

• Melting Point: 58-60 °C(lit.); 58-60°C; 58-61 °C
• Optical Rotation: [α]20/D +25.5±1°, c = 1% in chloroform; [α]24/D +26°, c = 1 in chloroform; +26 (c=1 in chloroform)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥96.0% (sum of enantiomers, GC); 98%
• Grade: purum
• Optical Purity: ee: 99% (GLC); enantiomeric ratio: ≥99.0:1.0 (GC)
• Linear Formula: ClCH2CH2CH(C6H5)OH
• Empirical Formula (Hill Notation): C9H11ClO

DETAILS

DrugBank - DB06934

Drug information: experimental

Sigma Aldrich - 338419

Packaging
1, 5 g in glass bottle