CAS 89901-03-1 [1,1'-Biphenyl]-4-carboxylicacid, 4'-bromo-, methyl ester (HCID 737627)

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Basic information

CAS: 89901-03-1
Standard SMILES: COC(=O)c1ccc(-c2ccc(Br)cc2)cc1
InChIKey: JHNMJLKCONRGMK-UHFFFAOYSA-N
Molecular formula: C14H11BrO2
Average molar mass: 291.14 g/mol
Monoisotopic mass: 289.99424169

Names & identifiers

Preferred name: [1,1'-Biphenyl]-4-carboxylicacid, 4'-bromo-, methyl ester
IUPAC: methyl 4-(4-bromophenyl)benzoate
English name: Methyl 4'-bromo[1,1'-biphenyl]-4-carboxylate
Molecular formula: C14H11BrO2
Molecular weight: 291.14

Names & synonyms

methyl 4'-bromo[1,1'-biphenyl]-4-carboxylate[1,1'-Biphenyl]-4-carboxylicacid, 4'-bromo-, methyl esterMethyl 4'-bromo(1,1'-biphenyl)-4-carboxylate(1,1'-Biphenyl)-4-carboxylicacid, 4'-bromo-, methyl esterRefChem:391123687-289-289901-03-1methyl 4-(4-bromophenyl)benzoateMethyl 4'-bromo-[1,1'-biphenyl]-4-carboxylatemethyl 4'-bromobiphenyl-4-carboxylateMFCD00496638[1,1'-Biphenyl]-4-carboxylic acid, 4'-bromo-, methyl ester

Show more names

AKOS BAR-2392Methyl 4'-bromobiphenyl-4-carboxylate, 95%4′-Bromobiphenyl-4-carboxylic acid methyl esterMethyl 4'-bromo-[1,1'-biphenyl]-4-carboxylate 95%Methyl 4′-bromo[1,1′-biphenyl]-4-carboxylate, CAS 89901-03-1

4'-Bromo-biphenyl-4-carboxylic acid methyl estermethyl 4'-bromo-biphenyl-4-carboxylateCS-01312552W-0305YSZC804Methyl 4-(4-bromFT-0680234Methyl4'-bromo-[1,1'-biphenyl]-4-carboxylate

Database identifiers

Properties

Computed structural properties

XLogP: 4.6
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 17
Formal charge: 0
Complexity: 251

Physicochemical properties

Melting point: 146 · 146-148°C
Boiling point: 382.7 · 382.7±25.0 °C(Predicted)
Density: 1.394 · 1.394±0.06 g/cm3(Predicted)
storage temp.: Store at room temperature
form: solid
Appearance: White to off-white Solid
Water Solubility: Slightly soluble in water.
InChI: 1S/C14H11BrO2/c1-17-14(16)12-4-2-10(3-5-12)11-6-8-13(15)9-7-11/h2-9H,1H3
InChIKey: JHNMJLKCONRGMK-UHFFFAOYSA-N
SMILES: COC(=O)c1ccc(cc1)-c2ccc(Br)cc2
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS09
Signal word: Danger
Hazard statements: 318 · H318-H410
Precautionary statements

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

P264+P265, P273, P280, P305+P354+P338, P317, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.