CAS 75968-40-0 (1R)-1-(4-chlorophenyl)ethan-1-ol (HCID 643324)

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Basic information

CAS: 75968-40-0
Standard SMILES: C[C@@H](O)c1ccc(Cl)cc1
InChIKey: MVOSNPUNXINWAD-ISZMHOAENA-N
Molecular formula: C8H9ClO
Average molar mass: 156.61 g/mol

Names & identifiers

Preferred name: (1R)-1-(4-chlorophenyl)ethan-1-ol
IUPAC: (1R)-1-(4-chlorophenyl)ethanol
English name: (R)-4-CHLORO-ALPHA-METHYLBENZYL ALCOHOL
Molecular formula: C8H9ClO
Molecular weight: 156.61

Names & synonyms

75968-40-0(1R)-1-(4-chlorophenyl)ethan-1-olRefChem:392934623-134-7(R)-1-(4-Chlorophenyl)ethanol(1R)-1-(4-chlorophenyl)ethanol(R)-4-Chloro-alpha-methylbenzyl AlcoholMFCD06797295(R)-1-(4-chlorophenyl)ethan-1-ol(r)-1-(4-chlorophenyl) ethanolBAA51770(R)-4-CHLORO-ALPHA-METHYLBENZYLALCOHOL

Show more names

(R)-4-Chloro-1-phenylethanol(R)-1-(p-Chlorophenyl)ethanol(R)-4-Chloro-α-methylbenzenemeth(R)-α-Methyl-4-chlorobenzyl alcohol(R)-4-Chloro-α-methylbenzyl alcohol(R)-4-Chloro-α-methylbenzenemethanol(R)-4-Chloro-α-methylbenzyl alcohol

(R)-4-Chloro-a-methylbenzyl alcoholA9640S2276F9QQDSCHEMBL1253041SCHEMBL1759515ADA968401-(4-Chlorophenyl)ethanol, (R)-SC1272

Database identifiers

CAS: 75968-40-0
PubChem CID: 643324
UNII: S2276F9QQD
EC Number: 623-134-7
Nikkaji: J254.265J

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 97.4

Physicochemical properties

alpha: 49 · 49 º (C=1.6 IN CHLOROFORM)
Boiling point: 240.6 · 240.6±15.0 °C(Predicted)
Density: 1.158 g/mL · 1.158 g/mL at 25 °C
refractive index: 20 · n20/D 1.544
Flash point: 110 °C · 110 °C
storage temp.: 2 · 2-8°C
form: liquid
pka: 14.22 · 14.22±0.20(Predicted)
Appearance: Colorless to light yellow Liquid
optical activity: 20 · [α]20/D +49.0°, c = 1.6 in chloroform
InChI: InChI=1/C8H9ClO/c1-6(10)7-2-4-8(9)5-3-7/h2-6,10H,1H3/t6-/s3
InChIKey: MVOSNPUNXINWAD-ISZMHOAENA-N
SMILES: C1([C@@H](C)O)C=CC(=CC=1)Cl |&1:1,r|
UNSPSC Code: 12352101 · 12352101
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS07

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P305+P354+P338, P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (97.6%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 2906290090
risk_code: 22-41-52/53
Signal word: Danger
Symbol(GHS): GHS05,GHS07
hazard_code: Xn
safety_code: 26-39-61
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H318
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1
Precautionary statements: P280-P301+P312+P330-P305+P351+P338+P310

Chemistry & industry

Applications · 2 items

Uses(R)-1-(4-Chlorophenyl)ethanol is a useful research chemical.

Uses(R)-4-Chloro-α-methylbenzyl alcohol can be used:As a substrate in the racemization process of secondary alcohols using ruthenium hydroxide complexes.In the synthesis of 2,3,4,9-tetrahydro-1H-carbazole as potent DP1 antagonists.As a substrate in the synthesis of chiral 3-aryl-3-substituted propanoic acids through Mitsunobu reaction.

Preparation methods · 1 item

Preparation(R)-4-CHLORO-ALPHA-METHYLBENZYL ALCOHOL can be used as: as a substrate in the racemization of secondary alcohols using ruthenium hydroxide complexes; in the synthesis of 2,3,4,9-tetrahydro-1H-carbazole as an effective DP1 antagonist; and as a substrate for the synthesis of chiral 3-aryl-3-substituted propionic acids via the Mitsunobu reaction.