CAS 13280-07-4 2-Butyn-1-ol, 4-chloro- (HCID 202775)

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Basic information

CAS: 13280-07-4
Standard SMILES: OCC#CCCl
InChIKey: RPUJAOFSZSEVPC-UHFFFAOYSA-N
Molecular formula: C4H5ClO
Average molar mass: 104.53 g/mol
Monoisotopic mass: 104.00289246

Names & identifiers

Preferred name: 2-Butyn-1-ol, 4-chloro-
IUPAC: 4-chlorobut-2-yn-1-ol
English name: 4-Chloro-2-butyn-1-ol
Molecular formula: C4H5ClO
Molecular weight: 104.53

Names & synonyms

4-Chloro-2-butyn-1-ol4-chlorobut-2-yn-1-ol2-Butyn-1-ol, 4-chloro-1-Chloro-2-butyn-4-olBRN 1098382DTXSID801578044-01-00-02220 (Beilstein Handbook Reference)RefChem:258112DTXCID5080295641-314-3InChI=1/C4H5ClO/c5-3-1-2-4-6/h6H,3-4H13280-07-4

Show more names

4-chloro-2-butylyneol4-chloro-2-butan-1-ol

MFCD016567221-chloro-4-hydroxy-2-butyne1-Chloro-4-hydroxybut-2-yne4-Chloro-2-butynol4-chloro-2-butyn-1-o4-chloro-but-2-yn-1-olLIGAMO-001SCHEMBL500202

Database identifiers

CAS: 13280-07-4
PubChem CID: 202775
DTXSID: DTXSID80157804
EC Number: 641-314-3
Nikkaji: J50.241C

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 6
Formal charge: 0
Complexity: 76

Physicochemical properties

Boiling point: 92 · 92-34°C 13mm
Density: 1 · 1,213 g/cm3
refractive index: 1.5004 · 1.5004
Flash point: 92 · 92-94°C/13mm
storage temp.: -20 °C · -20°C
solubility: Miscible with diethyl ether.
pka: 12.92 · 12.92±0.10(Predicted)
form: liquid
Appearance: Colorless to light yellow Liquid
BRN: 1098382 · 1098382
InChI: 1S/C4H5ClO/c5-3-1-2-4-6/h6H,3-4H2
InChIKey: RPUJAOFSZSEVPC-UHFFFAOYSA-N
SMILES: OCC#CCCl
UNSPSC Code: 12352200 · 12352200
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (97.8%): 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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (97.8%)

Safety data

wgk: 3
rtecs: ES0725000
ridadr: 1987
Toxicity: mouse,LD50,intravenous,56mg/kg (56mg/kg),U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#02978,
risk_code: 10-20/21/22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 16-26-36
Storage Class: 10 - Combustible liquids
packing_group: II
target organs: Respiratory system
Hazard statements: H302-H315-H319-H335
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P270-P301+P312-P302+P352-P305+P351+P338