CAS 68162-47-0 4-(Bromomethyl)phenylboronic acid (HCID 2735593)

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Basic information

CAS: 68162-47-0
Standard SMILES: OB(O)c1ccc(CBr)cc1
InChIKey: PDNOURKEZJZJNZ-UHFFFAOYSA-N
Molecular formula: C7H8BBrO2
Average molar mass: 214.85 g/mol
Monoisotopic mass: 213.980072

Names & identifiers

Preferred name: 4-(Bromomethyl)phenylboronic acid
IUPAC: [4-(bromomethyl)phenyl]boronic acid
English name: 4-(Bromomethyl)phenylboronic acid
Molecular formula: C7H8BBrO2
Molecular weight: 214.85

Names & synonyms

68162-47-04-(Bromomethyl)phenylboronic acidDTXSID20370818RefChem:288635DTXCID90321852627-358-64-bromomethylphenylboronic acid(4-(Bromomethyl)phenyl)boronic acid[4-(bromomethyl)phenyl]boronic Acid4-(bromomethyl)benzeneboronic acidMFCD01318113(4-bromomethylphenyl)boronic acid

Show more names

RARECHEM AH PB 0061p-Boronobenzyl bromide4-Bromomethylphenylboronicα-Bromo-p-tolueneboronic acid4-(Bromomethyl)phenylboronicaciP-(BROMOMETHYL)PHENYLBORONIC ACID4-BROMOMETHYLPHENYLBORONIC ACID 85+%

SCHEMBL402564-Bromomethylbenzeneboronic acid4-bromomethylphenyl boronic acidAKOS015836208CS-W000960EN300-1502544-Boronobenzyl bromideBoronic acid, [4-(bromomethyl)phenyl]-

Database identifiers

CAS: 68162-47-0
PubChem CID: 2735593
DTXSID: DTXSID20370818
EC Number: 627-358-6
Nikkaji: J1.694.615J

Properties

Computed structural properties

Topological polar surface area: 40.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 113

Physicochemical properties

Melting point: 173 · 173-177 °C
Boiling point: 343.1 · 343.1±44.0 °C(Predicted)
Density: 1.57 · 1.57±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
solubility: DMSO (Slightly), Methanol (Slightly)
form: Crystalline Powder
pka: 8.51 · 8.51±0.17(Predicted)
color: White
BRN: 3030979 · 3030979
Stability: Unstable in Aqueous Solution
InChI: InChI=1S/C7H8BBrO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4,10-11H,5H2
InChIKey: PDNOURKEZJZJNZ-UHFFFAOYSA-N
SMILES: B(C1=CC=C(CBr)C=C1)(O)O
CAS DataBase Reference: 68162 · 68162-47-0(CAS DataBase Reference)
UNSPSC Code: 12352103 · 12352103
NACRES: 22 · NA.22
Symbol(GHS)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (89.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (89.1%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29319090
risk_code: 22-36/37/38-20/21/22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
hazard_note: Irritant
safety_code: 26-36/37-36-36/37/39-22
hazard_class: 8
Storage Class: 11 - Combustible Solids
packing_group: II
target organs: Respiratory system
Hazard statements: H302-H315-H319-H335
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Chemistry & industry

Applications · 4 items

UsesReactant involved in:Design of boronic acid-based autotaxin inhibitorsSynthesis of boronated phosphonium saltsStudies of incorporation of boronic acid groups to enhance gene transfection capabilityInvestigations of the effect of boronic acid-positioning in optical glucose-sensing ensemble

UsesReactant involved in:• ;Design of boronic acid-based autotaxin inhibitors1• ;Synthesis of boronated phosphonium salts2• ;Studies of incorporation of boronic acid groups to enhance gene transfection capability2• ;Investigations of the effect of boronic acid-positioning in optical glucose-sensing ensemble3

Usessuzuki reaction

General DescriptionMay contain varying amounts of anhydride