3,3'-Biphenyldiol

HCID 69165

Notes Reactions

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Basic information

CAS: 612-76-0
Standard SMILES: Oc1cccc(-c2cccc(O)c2)c1
InChIKey: VZQSBJKDSWXLKX-UHFFFAOYSA-N
Molecular formula: C12H10O2
Average molar mass: 186.21 g/mol
Monoisotopic mass: 186.06807956

Names & identifiers

Preferred name: 3,3'-Biphenyldiol
IUPAC: 3-(3-hydroxyphenyl)phenol
English name: 3,3'-Dihydroxybiphenyl
Molecular formula: C12H10O2
Molecular weight: 186.21

Names & synonyms

[1,1'-Biphenyl]-3,3'-diol612-76-03,3'-dihydroxybiphenylm,m'-Biphenol3,3'-biphenol3,3'-biphenyldiol[1,1'-Biphenyl]diol3,3`-BiphenolF37VMX949PM-DIPHENOL(1,1'-Biphenyl)-3,3'-diol(1,1'-Biphenyl)diol

Show more names

Biphenyl-3,3'-diol3,3'-DIHYDROXYDIPHENYL3,3'-DIHYDROXYDIPHENYL1,1'-Biphenyl]-3,3'-diol3-(3-hydroxyphenyl)phenol

(1,1'-Biphenyl)-ar,3-diol[1,1'-Biphenyl]-ar,3-diolDTXSID001031446EINECS 269-831-6RefChem:484942DTXCID5045887DTXSID3071432DTXCID701516469

Database identifiers

CAS: 612-76-0、68334-50-9
PubChem CID: 69165
DTXSID: DTXSID001031446
ChEMBL: CHEMBL3815102
UNII: F37VMX949P
EC Number: 269-831-6、622-147-5
Nikkaji: J134.635K

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 40.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 14
Formal charge: 0
Complexity: 161

Experimental & physicochemical properties

Kovats Retention Index1976

Physicochemical properties

Melting point: 124.8 °C · 124.8°C
Boiling point: 280.69 °C · 280.69°C (rough estimate)
Density: 1.1032 · 1.1032 (rough estimate)
refractive index: 1.6086 · 1.6086 (estimate)
storage temp.: 2 · 2-8°C, protect from light, stored under nitrogen
pka: 9.45 · 9.45±0.10(Predicted)
Appearance: White to off-white Solid
FDA UNII: 37 VMX949P · F37VMX949P
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 302 · H302-H315-H318-H335
Precautionary statements: 261 · P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P310-P321-P330-P332+P313-P362+P364-P403+P233-P405-P501

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Regulatory InformationChemical: [1,1'-Biphenyl]diol

Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Dam. 1 (100%)；STOT SE 3 (100%)

Regulatory information

Regulatory InformationChemical: [1,1'-Biphenyl]diol

Safety data

Signal word: Danger
Symbol(GHS): GHS05,GHS07
Hazard statements: H302-H315-H318-H335
Precautionary statements: P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P310-P321-P330-P332+P313-P362+P364-P403+P233-P405-P501