CAS 100306-33-0|(1R)-3-chloro-1-phenylpropan-1-ol|(1R)-3-chloro-1-phenylpropan-1-ol|(1R)-3-chloro-1-phenylpropan-1-ol|α-(2-氯乙基)苄醇|(R)-(+)-α-(2-氯乙基)苄醇|α-(2-Chloroethyl)benzyl alcohol|(R)...

General Information

Structure

Molecular Formula

C₉H₁₁ClO

Molecular Mass

170.63604

Exact Mass

170.04984265

Charge

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

Canonic Smiles

ClCC[C@H](c1ccccc1)O

Isomeric Smiles

c1ccccc1[C@H](O)CCCl

Calculated Properties

JChem

Acid pKa

14.444721

H Acceptors

H Donor

LogD (pH = 5.5)

1.9901127

LogD (pH = 7.4)

1.9901127

Log P

1.9901127

Molar Refractivity

46.7528

Polarizability

18.280256

Polar Surface Area

20.23

Rotatable Bonds

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

2.28

LOG S

-1.91

Solubility (Water)

2.12e+00 g/l

Data Source

Names and Identifiers

IUPAC name

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

Synonyms

(1R)-3-chloro-1-phenylpropan-1-olα-(2-氯乙基)苄醇(R)-(+)-α-(2-氯乙基)苄醇α-(2-Chloroethyl)benzyl alcohol(R)-(+)-3-Chloro-1-phenylpropanol(R)-(+)-3-氯-1-苯丙醇(R)-(+)-3-Chloro-1-phenyl-1-propanol(R)-(+)-α-(2-Chloroethyl)benzyl alcohol(R)-(+)-3-氯-1-苯基-1-丙醇(R)-(+)-3-Chloro-1-phenylpropanol(R)-(+)-alpha-(2-Chloroethyl)benzyl alcohol(R)-3-Chloro-1-phenylpropan-1-ol

IUPAC Traditional name

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

Names and Identifiers

Registration numbers

CAS Number

100306-33-0

PubChem SID

9944340524860543160968020

PubChem CID

642409

MDL Number

MFCD00075128