CAS 5437-45-6 Benzyl bromoacetate (HCID 62576)

Names & identifiers

Preferred name: Benzyl bromoacetate
IUPAC: benzyl 2-bromoacetate
English name: Benzyl 2-bromoacetate
Molecular formula: C9H9BrO2
Molecular weight: 229.07

Names & synonyms

Benzyl 2-bromoacetateBenzyl bromoacetate5437-45-6Bromoacetic acid benzyl esterAcetic acid, bromo-, phenylmethyl esterMerbac 35DTXSID404034364U2RK18D3NSC-16114NSC-23980DTXCID2020343RefChem:1079468

Show more names

merbac35TIMTEC-BB SBB006752Benzyl a-BromoacetateBroMine benzyl acetateBenzylbromoacetate,97%Benzyl broMoacetate 96%Bromoacetic acid benzylBenzyl Bromoacetate >

226-611-4MFCD000001902-Bromoacetic Acid Phenylmethyl EsterAcetic acid, bromo-, benzyl esterphenylmethyl 2-bromoacetateCaswell No. 082ABenzyl2-bromoacetatebenzyl-2-bromoacetate

Database identifiers

CAS: 5437-45-6
PubChem CID: 62576
DTXSID: DTXSID4040343
ChEMBL: CHEMBL3184596
UNII: 64U2RK18D3
EC Number: 226-611-4
Nikkaji: J7.983I

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 12
Formal charge: 0
Complexity: 141

Physicochemical properties

Melting point: 199 · 199-201 °C(Solv: water (7732-18-5))
Boiling point: 166 · 166-170 °C22 mm Hg(lit.)
Density: 1.446 g/mL · 1.446 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.544(lit.)
Flash point: 230 °F · >230 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: Chloroform, Methanol
form: Liquid
Specific Gravity: 1.446 · 1.446
color: Clear colorless to light yellow
Water Solubility: Not miscible or difficult to mix in water.
BRN: 973658 · 973658
InChI: 1S/C9H9BrO2/c10-6-9(11)12-7-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKey: JHVLLYQQQYIWKX-UHFFFAOYSA-N
SMILES: BrCC(=O)OCc1ccccc1
LogP: 2.368 · 2.368 (est)
CAS DataBase Reference: 5437 · 5437-45-6(CAS DataBase Reference)
Indirect Additives used in Food Contact Substances: BENZYL BROMOACETATE
FDA 21 CFR: 175.105 · 175.105
EWG's Food Scores: 1 · 1
FDA UNII: 64 U2RK18D3 · 64U2RK18D3
NIST Chemistry Reference: 2 · Benzyl 2-bromoacetate(5437-45-6)
EPA Substance Registry System: Benzyl bromoacetate (5437-45-6)
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: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-37/39
RIDADR: 2810 · 2810
WGK Germany: 3 · 3
RTECS: 5957215 · AF5957215
F: 19 · 19
HS Code: 29159080 · 29159080
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
REACH Registrations: Active

Safety & regulation

Safety data

F: 19
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
rtecs: AF5957215
ridadr: 2810
hs_code: 29159080
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-37/39
Storage Class: 10 - Combustible liquids
target organs: Respiratory system
Hazard statements: H315-H319-H335
REACH Registrations: Active
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 1 item

UsesIt is employed in biological research purpose. Benzyl bromoacetate was used in the alkylation of (-)-2,3-O-isopropylidene-D-threitol that afforded lipopeptide, 2-[(4R,5R)-5-({[(9H-fluoren-9-yl)methoxy]carbonylaminomethyl}-2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]acetic acid.