p-Bromomandelic acid

HCID 97930CAS 6940-50-7

Substructure search Find similar structures

Basic information

Standard SMILES: O=C(O)C(O)c1ccc(Br)cc1
InChIKey: BHZBRPQOYFDTAB-UHFFFAOYSA-N
Molecular formula: C8H7BrO3
Average molar mass: 231.04 g/mol
Monoisotopic mass: 229.95785618

Names & identifiers

Preferred name: p-Bromomandelic acid
IUPAC: 2-(4-bromophenyl)-2-hydroxyacetic acid
English name: 4-Bromomandelic acid
Molecular formula: C8H7BrO3
Molecular weight: 231.05

Names & synonyms

4-Bromomandelic acidp-Bromomandelic acidMandelic acid, p-bromo-Benzeneacetic acid, 4-bromo-.alpha.-hydroxy-UNII-4429SL694FEINECS 230-085-1NSC 60138NSC-601384429SL694FDL-P-BROMOMANDELIC ACIDDL-4-BROMOMANDELIC ACIDDTXSID40871938

Show more names

4-BROMO-DL-MANDELIC ACIDSKL9154-Brommandelsure(R)-4-BromomandelicLABOTEST-BB LT00452571p-Bromo-dl-mandelic acid

P-BROMOMANDELIC ACID [MI]Benzeneacetic acid, 4-bromo-alpha-hydroxy-4bromomandelic acidMandelic acid, pbromopBromophenylglycolic acidRefChem:169291Mandelic acid, pbromo (8CI)Mandelic acid, p-bromo-(8CI)

Database identifiers

CAS: 6940-50-7、7021-04-7
PubChem CID: 97930
DTXSID: DTXSID40871938
ChEMBL: CHEMBL3247386
UNII: 4429SL694F
EC Number: 230-085-1、677-948-2
Nikkaji: J8.865J

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 57.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 164

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Organic Acids

Physical DescriptionSolid; [Merck Index] White powder; [Alfa Aesar MSDS]

Physicochemical properties

Melting point: 116 · 116-118 °C(lit.)
Boiling point: 397.5 · 397.5±27.0 °C(Predicted)
Density: 1.6494 · 1.6494 (rough estimate)
refractive index: 1.473 · 1.4730 (estimate)
storage temp.: Sealed in dry,Room Temperature
form: Crystalline Powder or Flakes
pka: 3.14 · 3.14±0.10(Predicted)
color: White to beige
Water Solubility: Slightly soluble in water.
Merck: 14 · 14,1424
BRN: 1567909 · 1567909
InChI: 1S/C8H7BrO3/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,10H,(H,11,12)
InChIKey: BHZBRPQOYFDTAB-UHFFFAOYSA-N
SMILES: OC(C(O)=O)c1ccc(Br)cc1
CAS DataBase Reference: 6940 · 6940-50-7(CAS DataBase Reference)
FDA UNII: 4429 SL694F · 4429SL694F
NIST Chemistry Reference: 4 · 4-Bromomandelic acid(6940-50-7)
EPA Substance Registry System: 4 · Benzeneacetic acid, 4-bromo-.alpha.-hydroxy- (6940-50-7)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36-24/25
WGK Germany: 3 · 3
TSCA: TSCA listed
HazardClass: IRRITANT
HS Code: 29181980 · 29181980
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 6 items

Warning

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

Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

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