CAS 939-54-8 2-Bromoethyl Benzoate (HCID 523090)

Substructure search Find similar structures

Basic information

CAS: 939-54-8
Standard SMILES: O=C(OCCBr)c1ccccc1
InChIKey: KNBBDZULQFKSIE-UHFFFAOYSA-N
Molecular formula: C9H9BrO2
Average molar mass: 229.07 g/mol
Monoisotopic mass: 227.97859163

Names & identifiers

Preferred name: 2-Bromoethyl Benzoate
IUPAC: 2-bromoethyl benzoate
English name: 2-Bromoethyl benzoate
Molecular formula: C9H9BrO2
Molecular weight: 229.07

Names & synonyms

2-Bromoethyl benzoate939-54-8Benzoic acid 2-bromoethyl esterKNBBDZULQFKSIE-UHFFFAOYSA-DTXSID30335150RefChem:85867DTXCID30286239628-389-8InChI=1/C9H9BrO2/c10-6-7-12-9(11)8-4-2-1-3-5-8/h1-5H,6-7H2KNBBDZULQFKSIE-UHFFFAOYSA-N2-bromoethylbenzoateMFCD00059462

Show more names

SKL6472-Bromoethyl Benzoate >2-Bromoethyl benzoate 98%Ethanol, 2-bromo-, 1-benzoateBENZOIC ACID 2-BOMOETHYL ESTER2-bromoethylbenzenemacetic acidester

beta-Bromoethyl benzoate2-Bromoethyl benzoate, 98%SCHEMBL5618692-Bromoethyl Benzoate (~90%)AKOS005203196BS-22296SY052379B0065

Database identifiers

CAS: 939-54-8
PubChem CID: 523090
DTXSID: DTXSID30335150
UNII: 72PB6FLV4E
EC Number: 628-389-8
Nikkaji: J148.037E

Properties

Computed structural properties

XLogP: 2.6
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

Boiling point: 157 · 157-159 °C/20 mmHg (lit.)
Density: 1.445 g/mL · 1.445 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.548(lit.)
Flash point: 230 °F · >230 °F
storage temp.: Refrigerator, under inert atmosphere
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Oil
color: Colourless to Dark Yellow
Specific Gravity: 1.4451 · 1.4451.46
InChI: InChI=1S/C9H9BrO2/c10-6-7-12-9(11)8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKey: KNBBDZULQFKSIE-UHFFFAOYSA-N
SMILES: C(OC(=O)C1=CC=CC=C1)CBr
CAS DataBase Reference: 939 · 939-54-8(CAS DataBase Reference)
NIST Chemistry Reference: 2 · Benzoic acid 2-bromoethyl ester(939-54-8)
UNSPSC Code: 12352100 · 12352100

Safety & regulation

GHS classification

GHS Classification · 4 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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29163100
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-37/39
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P305+P351+P338-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313