CAS 60827-45-4 alpha-Chlorohydrin, (+)- (HCID 148904)

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Basic information

CAS: 60827-45-4
Standard SMILES: OC[C@H](O)CCl
InChIKey: SSZWWUDQMAHNAQ-GSVOUGTGSA-N
Molecular formula: C3H7ClO2
Average molar mass: 110.54 g/mol
Monoisotopic mass: 110.0134572

Names & identifiers

Preferred name: alpha-Chlorohydrin, (+)-
IUPAC: (2S)-3-chloropropane-1,2-diol
English name: (S)-(+)-3-Chloro-1,2-propanediol
Molecular formula: C3H7ClO2
Molecular weight: 110.54

Names & synonyms

60827-45-4(S)-(+)-3-Chloro-1,2-propanediol1,2-Propanediol, 3-chloro-, (2S)-(S)-alpha-ChlorohydrinS-3-Chloro-1,2-propanediolCCRIS 73861,2-Propanediol, 3-chloro-, (S)-(2S)-3-Chloro-1,2-propanediolalpha-Chlorohydrin, (+)-UNII-227BD3H6H6227BD3H6H6(S)-MONOCHLOROHYDRIN

Show more names

(S)-3-CHLOROPROPANE-1,2-DIOL(S)-3-CHLORO-1,2-PROPANEDIOL(2S)-3-CHLOROPROPANE-1,2-DIOL(S)-3-MCPDS-Chloropropanediol(S)-(+)-3-Chloro-1,2Chloropropanediol,97%S-3-CHLOROPROPANE DIOLCeftobiprole Impurity 123-chloro-2-propanedio(s)-

ALPHA-CHLOROHYDRIN, (S)-.ALPHA.-CHLOROHYDRIN, (S)-S-(+)-.ALPHA.-CHLOROHYDRIN.ALPHA.-CHLOROHYDRIN, (+)-(+)-3-CHLORO-1,2-PROPANEDIOLRefChem:199447(S)-.ALPHA.-CHLOROHYDRINS-(+)-ALPHA-CHLOROHYDRIN

Database identifiers

CAS: 60827-45-4
PubChem CID: 148904
DTXSID: DTXSID701362721
ChEBI: CHEBI:231711
UNII: 227BD3H6H6
EC Number: 612-041-7
Nikkaji: J72.479C

Properties

Computed structural properties

XLogP: -0.5
Topological polar surface area: 40.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 6
Formal charge: 0
Complexity: 32

Physicochemical properties

Boiling point: 213 °C · 213 °C(lit.)
Density: 1.322 g/mL · 1.322 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.480(lit.)
Flash point: 230 °F · >230 °F
storage temp.: Inert atmosphere,Room Temperature
Water Solubility: Completely miscible in water
form: clear liquid
pka: 13.28 · 13.28±0.20(Predicted)
color: very deep yellow
BRN: 2202929 · 2202929
InChI: InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2/t3-/m1/s1
InChIKey: SSZWWUDQMAHNAQ-GSVOUGTGSA-N
SMILES: C(O)[C@H](O)CCl
CAS DataBase Reference: 60827 · 60827-45-4(CAS DataBase Reference)
FDA UNII: 227 BD3H6H6 · 227BD3H6H6
UNSPSC Code

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H301 (97.9%): Toxic if swallowed [Danger Acute toxicity, oral]；H312 (95.7%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (12.8%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H330 (10.6%): Fatal if inhaled [Danger Acute toxicity, inhalation]；H360 (10.6%): May damage fertility or the unborn child [Danger Reproductive toxicity]

P203, P260, P264, P264+P265, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P305+P354+P338, P316, P317, P318, P320, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (97.9%)；Acute Tox. 4 (95.7%)；Skin Irrit. 2 (12.8%)；Eye Dam. 1 (100%)；Acute Tox. 2 (10.6%)；Repr. 1A (10.6%)

Safety data

F: 3-10
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
rtecs: TY4202300
ridadr: UN 2689 6.1/PG 3
hs_code: 29055900
risk_code: 21-25-41-68-62-36/37/38-23/25
Signal word: Danger

Chemistry & industry

Applications

Uses(S)-3-Chloro-1,2-propanediol is a reagent used for the synthesis of S1P receptor 1 agonist ACT-334441. It is also used to synthesize and characterize chiral PEDOT enantiomers.