Methyl 2-(4-(bromomethyl)phenyl)acetate

HCID 11770640CAS 7398-42-7

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Basic information

Standard SMILES: COC(=O)Cc1ccc(CBr)cc1
InChIKey: APXOMRFLJBRHNX-UHFFFAOYSA-N
Molecular formula: C10H11BrO2
Average molar mass: 243.1 g/mol
Monoisotopic mass: 241.99424169

Names & identifiers

Preferred name: Methyl 2-(4-(bromomethyl)phenyl)acetate
IUPAC: methyl 2-[4-(bromomethyl)phenyl]acetate
English name: 4-(Bromomethyl)phenylaceticacidphenacylester
Molecular formula: C10H11BrO2
Molecular weight: 243.1

Names & synonyms

Methyl 2-(4-(bromomethyl)phenyl)acetateMethyl 2-[4-(bromomethyl)phenyl]acetateRefChem:813437811-381-57398-42-7Methyl 4-(bromomethyl)phenylacetateMFCD077830304-(Bromomethyl)phenylaceticacidphenacylesterMethyl [4-(bromomethyl)phenyl]acetate(4-Bromomethylphenyl)acetic acid methyl esterBenzeneacetic acid, 4-(bromomethyl)-, methyl ester(4-Bromomethyl-phenyl)-acetic acid methyl ester

Show more names

Loxoprofen Impurity 112Methyl 2-(4-(bromomethyl)Methyl4-(bromomethyl)phenylacetate98%Phenacyl=p-(bromomethyl)phenylacetateMethyl 4-(bromomethyl)phenylacetate 98%Bromomethylphenylaceticacidphenacylester4-bromethylphenylacetic acidmethyl ester4-(BroMoMethyl)benzeneacetic acid Methyl esterp-(Bromomethyl)phenylacetic acid phenacyl ester

Methyl2-(4-(bromomethyl)phenyl)acetateSCHEMBL334884methyl 4-bromomethylphenylacetateDTXSID30472231APXOMRFLJBRHNX-UHFFFAOYSA-NCS-M2747methyl (4-bromomethyl-phenyl)acetatemethyl[4-(bromomethyl)phenyl]acetate

Database identifiers

CAS: 7398-42-7
PubChem CID: 11770640
DTXSID: DTXSID30472231
EC Number: 811-381-5

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 13
Formal charge: 0
Complexity: 162

Physicochemical properties

Boiling point: 290.6 · 290.6±20.0 °C(Predicted)
Density: 1.415 · 1.415±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
form: White wooly crystalline solid
Appearance: White to yellow Solid
InChI: InChI=1S/C10H11BrO2/c1-13-10(12)6-8-2-4-9(7-11)5-3-8/h2-5H,6-7H2,1H3
InChIKey: APXOMRFLJBRHNX-UHFFFAOYSA-N
SMILES: C1(CC(OC)=O)=CC=C(CBr)C=C1
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 260 · P260-P271-P280
HS Code: 2916399090 · 2916399090

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P330, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (66.7%)

Safety data

hs_code: 2916399090
Signal word: Danger
Symbol(GHS): GHS05
Hazard statements: H314
Precautionary statements: P260-P271-P280

Chemistry & industry

Applications · 1 item

Uses4-(Bromomethyl)phenylaceticacidphenacylester is used in the laboratory for the detection of protein-protein interactions. It can be conjugated to a protein target, such as human serum albumin, and then used as a hydrogen bond donor in an assay.