CAS 558-42-9 1-Chloro-2-methylpropan-2-ol (HCID 68409)

Names & identifiers

Preferred name: 1-Chloro-2-methylpropan-2-ol
IUPAC: 1-chloro-2-methylpropan-2-ol
English name: 1-Chloro-2-methyl-2-propanol
Molecular formula: C4H9ClO
Molecular weight: 108.57

Names & synonyms

1-Chloro-2-methyl-2-propanol1-Chloro-2-methylpropan-2-olEINECS 209-196-4JNOZGFXJZQXOSU-UHFFFAOYSA-DTXSID20204381NSC 465741Chloro2methylpropan2olRefChem:431242DTXCID20126872209-196-4InChI=1/C4H9ClO/c1-4(2,6)3-5/h6H,3H2,1-2H3558-42-9

Show more names

1-CHLORO-2-METHYLPROPANOL-2-OLChloroisobutanolLercanidipine Impurity 19Chloro-2-Methylpropan-2-Ol2-(Chloromethyl)isopropanol1-chloro-2-methyl-propan-ol

2-Propanol, 1-chloro-2-methyl-1-chloro-2-methyl-propan-2-olMFCD00021807Chloro-tert-butanolNSC-46574Chloro-tert-butyl alcohol1-Chloro-tert-butyl alcohol2-Chloro-tert-butyl Alcohol

Database identifiers

CAS: 558-42-9
PubChem CID: 68409
DTXSID: DTXSID20204381
UNII: ZQ2JCG2ZDG
EC Number: 209-196-4
Nikkaji: J3.829F

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 6
Formal charge: 0
Complexity: 42.8

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Halogenated Alcohols

SpringerMaterials PropertiesOptical coefficient

Physical DescriptionClear dark yellow liquid; [Sigma-Aldrich MSDS]

Physicochemical properties

Melting point: -20 °C · -20°C
Boiling point: 124 · 124-128 °C (lit.)
Density: 1.058 g/mL · 1.058 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.439(lit.)
Flash point: 100 °F · 100 °F
storage temp.: 2 · 2-8°C
form: clear liquid
pka: 14.16 · 14.16±0.29(Predicted)
color: Colorless to Light yellow
BRN: 1697054 · 1697054
InChI: InChI=1S/C4H9ClO/c1-4(2,6)3-5/h6H,3H2,1-2H3
InChIKey: JNOZGFXJZQXOSU-UHFFFAOYSA-N
SMILES: C(Cl)C(C)(O)C
CAS DataBase Reference: 558 · 558-42-9(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02
Signal word: Warning
Hazard statements: 226 · H226
Precautionary statements: 210 · P210-P233-P240-P241-P242-P243
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xi
Risk Statements: 10 · 10
Safety Statements: 23 · 23-24/25
RIDADR: 1987 · UN 1987 3/PG 3
WGK Germany: 3 · 3
HazardClass: 3 · 3
PackingGroup: III
HS Code: 29051990 · 29051990
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 3 · Flam. Liq. 3
REACH Registrations: Active
Limited Quantities: 5 L · 5.0 L (1.3 gallons) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 153 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 30-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22955

Hazards SummaryMay cause irritation; [Sigma-Aldrich MSDS] See 3-Chloro-1-propanol and 2-Chloro-1-propanol.

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

Toxicology

Adverse EffectsNeurotoxin - Acute solvent syndrome

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 1987 3/PG 3
hs_code: 29051990
risk_code: 10
Signal word: Warning
Symbol(GHS): GHS02
hazard_code: Xi
safety_code: 23-24/25
hazard_class: 3
Storage Class: 3 - Flammable liquids
packing_group: III
Hazard statements: H226
Limited Quantities: 5.0 L (1.3 gallons) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
REACH Registrations: Active
Hazard Classifications: Flam. Liq. 3
Precautionary statements: P210-P233-P240-P241-P242-P243

Chemistry & industry

Applications

Uses1-Chloro-2-methyl-2-propanol was used in the synthesis and characterization of new polyfunctional thiols.

General DescriptionReaction of 1-chloro-2-methyl-2-propanol on oxygen-containing Ag(110) surfaces has been investigated by synchrotron-based temperature-programmed X-ray photoelectron spectroscopy.