Acetic acid, bromo-, propyl ester

HCID 141981

Notes Reactions

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Basic information

CAS: 35223-80-4
Standard SMILES: CCCOC(=O)CBr
InChIKey: ISYUCUGTDNJIHV-UHFFFAOYSA-N
Molecular formula: C5H9BrO2
Average molar mass: 181.03 g/mol
Monoisotopic mass: 179.97859163

Names & identifiers

Preferred name: Acetic acid, bromo-, propyl ester
IUPAC: propyl 2-bromoacetate
English name: Propyl bromoacetate
Molecular formula: C5H9BrO2
Molecular weight: 181.03

Names & synonyms

Propyl bromoacetate35223-80-4Acetic acid, bromo-, propyl esterDTXSID80188719RefChem:552204DTXCID90111210679-467-3propyl 2-bromoacetateN-Propyl BromoacetateBromoacetic acid propyl esterSCHEMBL140522bromo-acetic acid propyl ester

Show more names

PROPYLBROMACETATPropyl bromoacetate,98%bromoaceticacidpropylesterAceticacid,bromo-,propylesterAcetic acid, 2-bromo-, propyl ester

Bromoacetic acid n-propyl esterMFCD00075247AKOS005207233AS-57618DA-42657

Database identifiers

CAS: 35223-80-4
PubChem CID: 141981
DTXSID: DTXSID80188719
EC Number: 679-467-3
Nikkaji: J191.426J

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 8
Formal charge: 0
Complexity: 72.8

Experimental & physicochemical properties

SpringerMaterials PropertiesOptical coefficient

Physicochemical properties

Melting point: 155 · 155-157 °C(Solv: water (7732-18-5))
Boiling point: 175 · 175-176 °C (758 mmHg)
Density: 1.39 · 1.39
refractive index: 1.45 · 1.45-1.452
Flash point: 82 °C · 82 °C
BRN: 1745564 · 1745564
CAS DataBase Reference: 35223 · 35223-80-4(CAS DataBase Reference)
REACH Annex XVII Substances List: Propyl bromoacetate (35223-80-4)
NIST Chemistry Reference: Acetic acid, bromo-, propyl ester(35223-80-4)
Symbol(GHS): 5 · GHS05,GHS07
Hazard statements: 314 · H314-H335
Precautionary statements: 260 · P260-P264-P280-P261-P271-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P305+P351+P338-P312-P405-P403+P233-P501
Hazard Codes: C
Risk Statements: 36 · 36/37-34
Safety Statements: 45 · 45-36/37/39-26-25-27-23
RIDADR: 2922 · 2922
HazardClass: 8 · 8
PackingGroup: II

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (11.4%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P362+P364, P363, 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

Hazard Classes and CategoriesAcute Tox. 4 (11.4%)

Safety data

ridadr: 2922
risk_code: 36/37-34
Symbol(GHS): GHS05,GHS07
hazard_code: C
safety_code: 45-36/37/39-26-25-27-23
hazard_class: 8
packing_group: II
Hazard statements: H314-H335
Precautionary statements: P260-P264-P280-P261-P271-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P305+P351+P338-P312-P405-P403+P233-P501