p-Bromobenzhydryl alcohol

HCID 98221CAS 29334-16-5

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Basic information

Standard SMILES: OC(c1ccccc1)c1ccc(Br)cc1
InChIKey: WTIWDBNPPSHSCB-UHFFFAOYSA-N
Molecular formula: C13H11BrO
Average molar mass: 263.13 g/mol
Monoisotopic mass: 261.99932707

Names & identifiers

Preferred name: p-Bromobenzhydryl alcohol
IUPAC: (4-bromophenyl)-phenylmethanol
English name: 4-Bromobenzhydrol
Molecular formula: C13H11BrO
Molecular weight: 263.13

Names & synonyms

p-Bromobenzhydryl alcohol4-Bromo-alpha-phenylbenzenemethanolEINECS 249-568-3DTXSID001305142NSC 89817RefChem:858003DTXCID501453445249-568-34-Bromobenzhydrol(4-bromophenyl)(phenyl)methanol29334-16-5p-Bromobenzhydrol

Show more names

(+/-)-4-BROMOBENZHYDROL4-Bromobenzhydryl alcoholDiphenhydramine Impurity 7(4-Bromophenyl)phenylmethanolα-Phenyl-4-bromobenzenemethanol

(4-bromophenyl)-phenylmethanolBenzhydrol, 4-bromo-MFCD00016851Benzenemethanol, 4-bromo-alpha-phenyl-4-BromodiphenylmethanolNSC89817Benzenemethanol, 4-bromo-.alpha.-phenyl-SCHEMBL477648

Database identifiers

CAS: 29334-16-5
PubChem CID: 98221
DTXSID: DTXSID001305142
EC Number: 249-568-3
Nikkaji: J250.819B

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 181

Physicochemical properties

Melting point: 61 °C · 61 °C
Boiling point: 381.5 · 381.5±27.0 °C(Predicted)
Density: 1.435 · 1.435±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
solubility: soluble in Methanol
form: powder to crystal
pka: 13.34 · 13.34±0.20(Predicted)
color: White to Light yellow to Light orange
CAS DataBase Reference: 29334 · 29334-16-5(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
Hazard Codes: Xi
Risk Statements: 37 · 37/38-41-51/53
Safety Statements: 26 · 26-36
RIDADR: 3077 · 3077
HazardClass: IRRITANT
HS Code: 2906290090 · 2906290090

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 4 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

ridadr: 3077
hs_code: 2906290090
risk_code: 37/38-41-51/53
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
Hazard statements: H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications · 1 item

Uses4-Bromo-α-phenylbenzenemethanol is used in the synthesis of diarylmethylpiperazines as potent and selective nonpeptidic δ-opioid receptor agonists. Is used in the ysnthesis of bronsted acid-catalyzed benzylation of 1,3-dicarbonyl derivatives.