CAS 29547-04-4 Methyl 2,4-dibromobutanoate (HCID 296716)

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Basic information

CAS: 29547-04-4
Standard SMILES: COC(=O)C(Br)CCBr
InChIKey: DQHIGEQXJBMKKY-UHFFFAOYSA-N
Molecular formula: C5H8Br2O2
Average molar mass: 259.92 g/mol
Monoisotopic mass: 257.8891037

Names & identifiers

Preferred name: Methyl 2,4-dibromobutanoate
IUPAC: methyl 2,4-dibromobutanoate
English name: Methyl 2,4-dibromobutyrate
Molecular formula: C5H8Br2O2
Molecular weight: 259.92

Names & synonyms

methyl 2,4-dibromobutanoate70288-65-22,4-Dibromo-butyric acid methyl esterDTXSID40990491RefChem:812933DTXCID601417591629-559-4812-006-8Methyl 2,4-dibromobutyrate29547-04-4MFCD00130152methyl-2,4-dibromobutyrate

Show more names

2,4-DibroMo Methyl butyrateMethyl 2,4-dibromobutyrate >=97.0% (GC)BUTANOIC ACID, 2,4-DIBROMO-METHYL ESTERMethyl 2,4-dibromobutyrate ISO 9001：2015 REACH

Butanoic acid, 2,4-dibromo-, methyl ester2,4-dibromobutyric acid methyl esterNSC1671812,4-dibromobutanoic acid methyl esterMethyl2,4-dibromobutyratemethyl2methyl2,4-dibromobutanoateSCHEMBL1107132

Database identifiers

CAS: 29547-04-4、70288-65-2
PubChem CID: 296716
DTXSID: DTXSID40990491
EC Number: 629-559-4、812-006-8
Nikkaji: J456.604A

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 9
Formal charge: 0
Complexity: 95

Physicochemical properties

Density: 1.84 g/mL · 1.840 g/mL at 20 °C (lit.)
storage temp.: 2 · 2-8°C
form: solid
BRN: 1757129 · 1757129
InChI: InChI=1S/C5H8Br2O2/c1-9-5(8)4(7)2-3-6/h4H,2-3H2,1H3
InChIKey: DQHIGEQXJBMKKY-UHFFFAOYSA-N
SMILES: C(OC)(=O)C(Br)CCBr
CAS DataBase Reference: 70288 · 70288-65-2
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves

Safety & regulation

GHS classification

GHS Classification · 6 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 43 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]