2,2'-Dihydroxybenzophenone

HCID 70038

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Basic information

CAS: 835-11-0
Standard SMILES: O=C(c1ccccc1O)c1ccccc1O
InChIKey: YIYBRXKMQFDHSM-UHFFFAOYSA-N
Molecular formula: C13H10O3
Average molar mass: 214.22 g/mol
Monoisotopic mass: 214.06299418

Overview

2,2'-Dihydroxybenzophenone is a member of benzophenones.

Names & identifiers

Preferred name: 2,2'-Dihydroxybenzophenone
IUPAC: bis(2-hydroxyphenyl)methanone
English name: 2,2'-Dihydroxybenzophenone
Molecular formula: C13H10O3
Molecular weight: 214.22

Names & synonyms

2,2'-Dihydroxybenzophenone835-11-0Methanone, bis(2-hydroxyphenyl)-Benzophenone, 2,2'-dihydroxy-DTXSID8022404EINECS 212-639-4ET2N90CP6CC14284bis(2-hydroxyphenyl) ketoneJ133.560JDTXCID602404RefChem:440274

Show more names

AURORA KA-4852,2'-Dihydroxybenzophenone >2,2'-Dihydroxybenzophenone 98%Methanone,bis(2-hydroxyphenyl)-Bis-(2-hydroxy-phenyl)-methanone2,2'-dihydroxydibenzenemethylone

212-639-4'2,2'-dihydroxybenzophenoneBis(2-hydroxyphenyl)methanone2,2-DIHYDROXYBENZOPHENONE2,2'-dihydroxy benzophenoneMFCD000022172-(2-hydroxybenzoyl)phenol22'-Dihydroxybenzophenone

Database identifiers

CAS: 835-11-0
PubChem CID: 70038
DTXSID: DTXSID8022404
ChEMBL: CHEMBL124241
ChEBI: CHEBI:34209
UNII: ET2N90CP6C
EC Number: 212-639-4
Nikkaji: J133.560J

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 57.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 16
Formal charge: 0
Complexity: 228

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

LogP2.66

Physicochemical properties

Melting point: 61 · 61-62.5 °C(lit.)
Boiling point: 333 °C · 333°C (estimate)
Density: 1.1956 · 1.1956 (rough estimate)
refractive index: 1.509 · 1.5090 (estimate)
storage temp.: RT, stored under nitrogen
solubility: almost transparency in Methanol
form: powder to crystal
pka: 7.32 · 7.32±0.30(Predicted)
color: Light yellow to Yellow to Green
InChI: InChI=1S/C13H10O3/c14-11-7-3-1-5-9(11)13(16)10-6-2-4-8-12(10)15/h1-8,14-15H
InChIKey: YIYBRXKMQFDHSM-UHFFFAOYSA-N
SMILES: C(C1=CC=CC=C1O)(C1=CC=CC=C1O)=O
CAS DataBase Reference: 835 · 835-11-0(CAS DataBase Reference)
FDA UNII: 2 N90CP6C · ET2N90CP6C
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-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-37/39
WGK Germany: 3 · 3
HS Code: 2914.5 · 2914.50.3000
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 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 40 reports by companies from 3 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

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 2914.50.3000
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-37/39
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Preparation methods

PreparationPreparation by diazotization of 4,4′-diamino-2,2′- di-hydroxybenzophenone in diluted hydrochloric acid, followed by treatment with 50% phosphorous acid at 0° for 1 h, then at r.t. for 24 h (34%).