CAS 99528-42-4 (1S)-1-(4-chlorophenyl)ethan-1-ol (HCID 6950175)

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Basic information

CAS: 99528-42-4
Standard SMILES: C[C@H](O)c1ccc(Cl)cc1
InChIKey: MVOSNPUNXINWAD-LURJTMIESA-N
Molecular formula: C8H9ClO
Average molar mass: 156.61 g/mol
Monoisotopic mass: 156.03419259

Names & identifiers

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

Names & synonyms

(1S)-1-(4-CHLOROPHENYL)ETHAN-1-OLRefChem:393750624-600-2(S)-1-(4-Chlorophenyl)ethanol99528-42-4(1S)-1-(4-chlorophenyl)ethanolMFCD06797296(S)-1-(4-chlorophenyl)ethan-1-ol(S)-4-CHLORO-ALPHA-METHYLBENZYL ALCOHOLDTXSID60426186SC1278AKOS016843250

Show more names

(R)-1-(4-chlorophenyl)ethan-1-ol2,7-Naphthyridin-1(7H)-one(S)-4-Chloro-1-phenylethanol(S)-(-)-1-(4-chlorophenyl)-1-eth(S)-1-(4-Chlorophenyl)ethanol ,97%(S)-4-Chloro-α-methylbenzyl alcohol(S)-(-)-1-(4-chlorophenyl)-1-ethanol

DS-17632(S)-4-Chloro-alpha-methylbenzyl alcohol, 95%EN300-204446(S)-4'-CHLORO-1-PHENYLETHANOLTBN2UJ5LTPSCHEMBL3072654SCHEMBL5006070(s)-1-(4'-chlorophenyl)ethanol

Database identifiers

CAS: 99528-42-4
PubChem CID: 6950175
DTXSID: DTXSID60426186
UNII: TBN2UJ5LTP
EC Number: 624-600-2
Nikkaji: J620.330B

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

Melting point: 110 °C · 110 °C
alpha: -48 · -48 º (C=1 IN CHLOROFORM)
Boiling point: 240.6 · 240.6±15.0 °C(Predicted)
Density: 1.175 g/mL · 1.175 g/mL at 25 °C
refractive index: 20 · n20/D 1.544
Flash point: 110 °C · 110 °C
storage temp.: Sealed in dry,Room Temperature
form: liquid
pka: 14.22 · 14.22±0.20(Predicted)
Appearance: Colorless to light yellow Liquid
optical activity: 20 · [α]20/D -48.0°, c = 1 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: [C@H](C1C=CC(Cl)=CC=1)(O)C |&1:0,r|
UNSPSC Code: 12352101 · 12352101
NACRES

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 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 (100%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
hs_code: 2906290090
risk_code: 20/21/22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 26
Storage Class: 10 - Combustible liquids
target organs: Respiratory system
Hazard statements: H302+H312+H332-H315-H319-H335
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338

Chemistry & industry

Applications · 2 items

Uses(S)-1-(4-Chlorophenyl)ethanol is a building block used in the synthesis of novel N,N’-dimethylpiperazines which display metal binding abilities.

Uses(S)-4-Chloro-α-methylbenzyl alcohol can be used as a chiral building block in: The enantioselective synthesis of (-)-(S,S)-clemastine. The enantioselective and geometrically defined synthesis of chloro methylbenzyl pinacol boronic ester via lithiationborylation methodology.