CAS 4151-97-7 1-Chloro-3-methoxypropan-2-ol (HCID 97988)

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Basic information

CAS: 4151-97-7
Standard SMILES: COCC(O)CCl
InChIKey: FOLYKNXDLNPWGC-UHFFFAOYSA-N
Molecular formula: C4H9ClO2
Average molar mass: 124.56 g/mol
Monoisotopic mass: 124.02910721

Names & identifiers

Preferred name: 1-Chloro-3-methoxypropan-2-ol
IUPAC: 1-chloro-3-methoxypropan-2-ol
English name: 1-Chloro-3-methoxy-2-propanol
Molecular formula: C4H9ClO2
Molecular weight: 124.57

Names & synonyms

1-Chloro-3-methoxypropan-2-ol4151-97-71-chloro-3-methoxy-2-propanol3-CHLORO-1-METHOXY-2-PROPANOLAI3-61849FOLYKNXDLNPWGC-UHFFFAOYSA-EINECS 223-982-4NSC 166627DTXSID401308186NSC 65872RefChem:431341DTXCID101738100

Show more names

oro-3-methoxypropan-2-oL1-Methoxy-3-chloro-2-propanol1-Chloro-3-methoxy-2-propanol >1-CHLORO-3-METHOXY-2-PROPANOL 98+%3-Chloro-1-methoxy-2-propanol, 98+%3-CHLORO-2-HYDROXYPROPYL METHYL ETHER

223-982-4InChI=1/C4H9ClO2/c1-7-3-4(6)2-5/h4,6H,2-3H2,1H32-Propanol, 1-chloro-3-methoxy-MFCD00018935NSC65872SCHEMBL196482-hydroxy-3-methoxypropyl chlorideNSC-65872

Database identifiers

CAS: 4151-97-7
PubChem CID: 97988
DTXSID: DTXSID401308186
EC Number: 223-982-4
Nikkaji: J25.031G

Properties

Computed structural properties

XLogP: 0.1
Topological polar surface area: 29.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 7
Formal charge: 0
Complexity: 40.7

Physicochemical properties

Boiling point: 171 °C · 171°C
Density: 1 · 1,161 g/cm3
refractive index: 1.4463 · 1.4463
Flash point: 72 °C · 72°C
storage temp.: 30 °C · Store below +30°C.
solubility: Chloroform, DMSO (Sparingly), Methanol (Slightly)
form: Oily Liquid
pka: 13.28 · 13.28±0.20(Predicted)
color: Clear faintly yellow
PH: 5.6 · 5.6 (50g/l, H2O)
BRN: 1697491 · 1697491
InChI: InChI=1S/C4H9ClO2/c1-7-3-4(6)2-5/h4,6H,2-3H2,1H3
InChIKey: FOLYKNXDLNPWGC-UHFFFAOYSA-N
SMILES: C(Cl)C(O)COC
UNSPSC Code: 12352104 · 12352104
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (13.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information3-Chloro-1-methoxy-2-propanol: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (13.6%)

Safety data

wgk: WGK 3 highly water endangering
ridadr: 2810
hs_code: 2909 49 80
Toxicity: LD50 orally in Rabbit: 340 mg/kg
risk_code: 20/21/22-36-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 23-26-36/37/39-36
packing_group: III
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P264-P270-P301+P312-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 1 item

Uses1-Chloro-3-methoxy-2-propanol is used in the synthesis of O-Methylganciclovir (M275440), an analogue of Ganciclovir (G235000) and displays excellent antiviral activity when tested in vivo against herpes simplex virus type 1 infection in mice.