Benzhydrol

HCID 7037
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Basic information

CAS
91-01-0
Standard SMILES
OC(c1ccccc1)c1ccccc1
InChIKey
QILSFLSDHQAZET-UHFFFAOYSA-N
Molecular formula
C13H12O
Average molar mass
184.23 g/mol
Monoisotopic mass
184.088815

Overview

Diphenylmethanol is a secondary alcohol that is diphenylmethane which carries a hydroxy group at position 1. It has a role as a human xenobiotic metabolite, a bacterial xenobiotic metabolite, a human urinary metabolite and a rat metabolite. It is a member of benzyl alcohols and a secondary alcohol. It derives from a hydride of a diphenylmethane.

Names & identifiers

Preferred name
Benzhydrol
IUPAC
diphenylmethanol
English name
Benzhydrol
Molecular formula
C13H12O
Molecular weight
184.24

Names & synonyms

DiphenylmethanolBENZHYDROL91-01-0DiphenylcarbinolBenzohydrolHydroxydiphenylmethaneDiphenyl carbinolDiphenylmethyl alcoholalpha-PhenylbenzenemethanolBenzenemethanol, alpha-phenyl-S4HQ1H8OWDDTXSID2059015
Show more names
benzydrolNSC 32150BNEZHYDROLBenzhydrol >
CHEBI:156087NSC-32150RefChem:565239DTXCID6048707202-033-8Benzhydryl alcoholBenzenemethanol, .alpha.-phenyl-diphenyl methanol

Database identifiers

CAS
91-01-0
PubChem CID
7037
DTXSID
DTXSID2059015
ChEMBL
CHEMBL2386190
ChEBI
CHEBI:156087
UNII
S4HQ1H8OWD
EC Number
202-033-8
Nikkaji
J3.920I

Properties

Computed structural properties

XLogP
2.7
Topological polar surface area
20.2 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
1
Rotatable bonds
2
Heavy atoms
14

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Other Aromatic Compounds
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
LogP2.67
Vapor Pressure0.0000273 [mmHg]
Physical DescriptionSolid; [Merck Index] White crystalline powder; Odorless; [Alfa Aesar MSDS]
Collision Cross Section130.01 Ų [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

Physicochemical properties

Melting point
65 · 65-67 °C (lit.)
Boiling point
297 · 297-298 °C (lit.)
Density
1.012 · 1.0120 (rough estimate)
vapor pressure
0.000076 hPa · 0.000076 hPa (20 °C)
refractive index
1.5727 · 1.5727 (estimate)
Flash point
160 °C · 160 °C

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (81.5%): 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 65 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 3 items

Chemical: Benzenemethanol, .alpha.-phenyl-

Status: Active Update: 27-07-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23791

Benzenemethanol, .alpha.-phenyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryMay cause irritation; [Alfa Aesar MSDS] See Chlorodiphenylmethane.
Hazard Classes and CategoriesSkin Irrit. 2 (81.5%)

Safety data

PPE
dust mask type N95 (US), Eyeshields, Gloves
wgk
2
tsca
TSCA listed
rtecs
DC7452000
hs_code
29062900
Toxicity
LD50 orally in Rabbit: 5000 mg/kg LD50 dermal Rabbit > 5000 mg/kg

Chemistry & industry

Uses & manufacturing

UsesUsed in organic syntheses; [Merck Index]
General Manufacturing InformationBenzenemethanol, .alpha.-phenyl-: ACTIVE
Applications · 3 items

UsesAnchoring of carboxylic acids and alcohols

UsesBenzhydrols are industrially important compounds. On oxidation Benzhydrols yields Benzophenone, which are useful synthones for fullerenes, bioactive oxygen heterocycles, dyes and medicines. Various Cr (VI) and other oxidizing agents are used for oxidizing benzhydrol. Benzhydrol is widely used as intermediates in pharmaceuticals (including antihistamines), agrochemicals, perfumes and other organic compounds. It is used as a fixative in the perfume industry. It is involved in polymerization reaction as a terminating group. It is used as precursor to prepare modafinil, benztropine and diphehydramine. Intermediate in the preparation of Modafinil (M482500).

General DescriptionPharmaceutical secondary standards for application in quality control provide pharma laboratories and manufacturers with a convenient and cost-effective alternative to the preparation of in-house working standards

Preparation methods

PreparationBy reduction of Benzophenone, e.g. with zinc in aqueous alkali.

Upstream & downstream products

Suppliers100 total

湖北瑞凯兴科技股份有限公司0086-13795397680
国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
南京兰亚化工贸易有限公司+86-25-8331-5620 · [email protected]
Additional notes · 1 item

DefinitionChEBI: Diphenylmethanol is a secondary alcohol that is diphenylmethane which carries a hydroxy group at position 1. It has a role as a rat metabolite, a bacterial xenobiotic metabolite, a human xenobiotic metabolite and a human urinary metabolite. It is a secondary alcohol and a member of benzyl alcohols. It derives from a hydride of a diphenylmethane.

Related reactions

169 records
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Compound notes

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