Dimethyl 2-bromoterephthalate

HCID 87741CAS 18643-86-2

Substructure search Find similar structures

Basic information

Standard SMILES: COC(=O)c1ccc(C(=O)OC)c(Br)c1
InChIKey: VUMPFOPENBVFOF-UHFFFAOYSA-N
Molecular formula: C10H9BrO4
Average molar mass: 273.08 g/mol
Monoisotopic mass: 271.96842

Names & identifiers

Preferred name: Dimethyl 2-bromoterephthalate
IUPAC: dimethyl 2-bromobenzene-1,4-dicarboxylate
English name: Dimethyl 2-bromoterephthalate
Molecular formula: C10H9BrO4
Molecular weight: 273.08

Names & synonyms

Dimethyl 2-bromoterephthalate18643-86-2EINECS 242-476-4DTXSID40171905RefChem:588151DTXCID2094396242-476-4Dimethyl bromoterephthalatedimethyl 2-bromobenzene-1,4-dicarboxylateMFCD000606381,4-dimethyl 2-bromobenzene-1,4-dicarboxylateDimethyl 2-bromotertphthalate

Show more names

2-bromo-3,5-dimethylterephthalate2-BROMOTEREPHTHALIC ACID DIMETHYL ESTER1,4-Dimethyl 2-bromo-1,4-benzenedicarboxylate

1,4-Benzenedicarboxylic acid, 2-bromo-, dimethyl esterdimethyl-2-bromo-terephthalatebromoterephthalic acid dimethyl esterAKOS015834899AS-15274SY007982o-bromoterephthalic acid dimethyl esterDiMethyl2-bromoterephthalate

Database identifiers

CAS: 18643-86-2
PubChem CID: 87741
DTXSID: DTXSID40171905
EC Number: 242-476-4
Nikkaji: J222.262K

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 52.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 15
Formal charge: 0
Complexity: 254

Physicochemical properties

Melting point: 52 °C · 52 °C
Boiling point: 323.7 · 323.7±22.0 °C(Predicted)
Density: 1.505 · 1.505±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Methanol
form: powder to crystal
color: White to Yellow to Orange
CAS DataBase Reference: 18643 · 18643-86-2(CAS DataBase Reference)
NIST Chemistry Reference: 1 · 1,4-Benzenedicarboxylic acid, 2-bromo-, dimethyl ester(18643-86-2)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Hazard Codes: Xi
HS Code: 2917.39 · 2917.39.7000
HazardClass: IRRITANT

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

Safety data

hs_code: 2917.39.7000
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_class: IRRITANT
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313