CAS 13547-70-1 1-Chloropinacolone (HCID 83572)

Names & identifiers

Preferred name: 1-Chloropinacolone
IUPAC: 1-chloro-3,3-dimethylbutan-2-one
English name: 1-Chloropinacolone
Molecular formula: C6H11ClO
Molecular weight: 134.6

Names & synonyms

1-Chloropinacolone13547-70-11-Chloro-3,3-dimethyl-2-butanone1-Monochloropinacolinetert-Butyl chloromethyl ketonealpha-ChloropinacolinChloromethyl tert-butyl ketoneDTXSID8027749Z6QD905NNWDTXCID907749monochloropinacolinRefChem:76424

Show more names

CHLOROPINACOLONEalpha-ChloropinacolonechlorpinakolinChloropinacolineMonochlorofenonea-ChloropinacolinMonochlorophenone

236-920-61-Chloro-3,3-dimethylbutan-2-one2-Butanone, 1-chloro-3,3-dimethyl-1-Chloropinacolinalpha-Chloropinacoline1-Chloro-3,3-dimethyl-butan-2-one.alpha.-ChloropinacoloneMFCD00035688

Database identifiers

CAS: 13547-70-1
PubChem CID: 83572
DTXSID: DTXSID8027749
ChEMBL: CHEMBL3185760
UNII: Z6QD905NNW
EC Number: 236-920-6
Nikkaji: J241.183K

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 8
Formal charge: 0
Complexity: 91.2

Physicochemical properties

Melting point: 13 °C · −13 °C(lit.)
Boiling point: 170 · 170-173 °C(lit.)
Density: 1.025 g/mL · 1.025 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.442(lit.)
Flash point: 153 °F · 153 °F
storage temp.: 2 · Inert atmosphere,2-8°C
form: clear liquid
color: Colorless to Yellow to Green
Water Solubility: Not miscible in water.
InChI: InChI=1S/C6H11ClO/c1-6(2,3)5(8)4-7/h4H2,1-3H3
InChIKey: ULSAJQMHTGKPIY-UHFFFAOYSA-N
SMILES: C(Cl)C(=O)C(C)(C)C
CAS DataBase Reference: 13547 · 13547-70-1(CAS DataBase Reference)
FDA UNII: 6 QD905NNW · Z6QD905NNW
NIST Chemistry Reference: 2 · 2-Butanone, 1-chloro-3,3-dimethyl-(13547-70-1)
EPA Substance Registry System: 2 · 2-Butanone, 1-chloro-3,3-dimethyl- (13547-70-1)
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 302 · H302-H311-H315-H319-H330-H335
Precautionary statements: 260 · P260-P280-P284-P305+P351+P338-P310
target organs: Respiratory system
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: T,T+,Xi
Risk Statements: 22 · 22-23-36/37/38-26-24
Safety Statements: 26 · 26-36-45-38-36/37/39-28A-36/37-28
RIDADR: 2810 · UN 2810
WGK Germany: 3 · 3
RTECS: 7078000 · EL7078000
TSCA: TSCA listed
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29147000 · 29147000
Storage Class: 6.1 A · 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
Hazard Classifications: 2 InhalationAcute · Acute Tox. 2 InhalationAcute Tox. 3 DermalAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Limited Quantities: 5 L · 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 6 items

Danger

H302 (91.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P262, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P319, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Danger

H227: Combustible liquid [Warning Flammable liquids]

Hazard information

Hazard Classes and Categories · 2 items

Acute Tox. 4 (91.1%)

Flammable liquids - Category 4

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
rtecs: EL7078000
ridadr: UN 2810
hs_code: 29147000
risk_code: 22-23-36/37/38-26-24
Signal word: Danger
Symbol(GHS): GHS06
hazard_code: T,T+,Xi
safety_code: 26-36-45-38-36/37/39-28A-36/37-28
hazard_class: 6.1
Storage Class: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
packing_group: III
target organs: Respiratory system
Hazard statements: H302-H311-H315-H319-H330-H335
Limited Quantities: 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Hazard Classifications: Acute Tox. 2 InhalationAcute Tox. 3 DermalAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P260-P280-P284-P305+P351+P338-P310

Chemistry & industry

Uses & manufacturing

General Manufacturing Information2-Butanone, 1-chloro-3,3-dimethyl-: ACTIVE

Applications · 1 item

Uses1-Chloropinacolone is used as an intermediate for triazole compounds ( a five-membered ring structure compound contains three nitrogens and two carbons in the ring) which have biological activities such as antiviral, antibacterial, antifungal and antituberculous.