CAS 3218-36-8 (1,1'-Biphenyl)-4-carboxaldehyde (HCID 76689)

Names & identifiers

Preferred name: (1,1'-Biphenyl)-4-carboxaldehyde
IUPAC: 4-phenylbenzaldehyde
English name: 4-Biphenylcarboxaldehyde
Molecular formula: C13H10O
Molecular weight: 182.22

Names & synonyms

3218-36-84-Biphenylaldehyde[1,1'-Biphenyl]-4-carboxaldehyde(1,1'-Biphenyl)-4-carboxaldehydeNSC-46066883W14Y55SDTXSID9073961RefChem:518558DTXCID5038464221-742-34-Phenylbenzaldehyde4-Biphenylcarboxaldehyde

Show more names

4-BenzaldehydeBiphenyl-4-Carboxyaldehyde4-Biphenylcarboxaldehyde,99%4BPA-4-carboxaL

[1,1'-Biphenyl]-4-carbaldehydeBiphenyl-4-carboxaldehydep-Phenylbenzaldehyde4-FormylbiphenylBiphenyl-4-carbaldehyde4-Biphenylylcarboxaldehydep-Biphenylylaldehydep-Biphenylaldehyde

Database identifiers

CAS: 3218-36-8
PubChem CID: 76689
DTXSID: DTXSID9073961
ChEMBL: CHEMBL341478
UNII: 883W14Y55S
EC Number: 221-742-3
Nikkaji: J101.929E

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 174

Experimental & physicochemical properties

SpringerMaterials PropertiesAngular frequency

Physicochemical properties

Melting point: 57 · 57-59 °C (lit.)
Boiling point: 184 °C/11 · 184 °C/11 mmHg (lit.)
Density: 1 · 1,107 g/cm3
vapor pressure: 0.025 Pa · 0.025Pa at 25℃
refractive index: 1.5994 · 1.5994 (estimate)
Flash point: 172 °C · 172°C
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: Chloroform (Slightly), Ethyl Acetate (Slightly)
form: Crystals or Crystalline Powder
color: White to light yellow
Water Solubility: 17 mg/L · 17mg/L at 20℃
Sensitive: Air Sensitive
BRN: 606693 · 606693
InChI: 1S/C13H10O/c14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-10H
InChIKey: ISDBWOPVZKNQDW-UHFFFAOYSA-N
SMILES: O=Cc1ccc(cc1)-c2ccccc2
LogP: 2.98 at · 2.98 at 20℃
CAS DataBase Reference: 3218 · 3218-36-8(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 883 W14Y55S · 883W14Y55S
NIST Chemistry Reference: 1 · [1,1'-Biphenyl]-4-carboxaldehyde(3218-36-8)
EPA Substance Registry System: 1 · [1,1'-Biphenyl]-4-carboxaldehyde (3218-36-8)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 301 · P301+P312+P330
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 1 · 1
RTECS: 1767000 · DV1767000
F: 10 · 10-23
Hazard Note: Irritant
TSCA: TSCA listed
HS Code: 29122990 · 29122990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (12%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 50 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 2 items

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Status: Active Update: 23-10-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/11602

Hazard Classes and CategoriesAcute Tox. 4 (12%)

Safety data

F: 10-23
PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 1
tsca: TSCA listed
rtecs: DV1767000
hs_code: 29122990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36
Storage Class: 11 - Combustible Solids
Hazard statements: H302
REACH Registrations: Active
Hazard Classifications: Acute Tox. 4 Oral
Precautionary statements: P301+P312+P330

Chemistry & industry

Uses & manufacturing

General Manufacturing Information[1,1'-Biphenyl]-4-carboxaldehyde: ACTIVE

Applications

Uses4-Biphenylcarboxaldehyde is used in biological studies to evaluate the effects of common chemical substituents on ligand potency.

Upstream & downstream products

Downstream products

5-PyriMidinecarboxylic acid, 4-[1,1'-biphenyl]-4-yl-1-[6-[[2-(butylaMino)-1-[3-(Methoxycarbonyl)-4-(2-Methoxy-2-oxoethoxy)phenyl]-2-oxoethyl]hexylaMino]-6-oxohexyl]-1,2,3,4-tetrahydro-6-Methyl-2-oxo-, phenylMethyl ester 4,4'-DIPHENYLBENZOPHENONE 4-(Chloromethyl)biphenyl 4-Biphenylacetonitrile Girard's Reagent T 4-Biphenylcarbonyl chloride 1(2H)-PyriMidinehexanoic acid, 4-[1,1'-biphenyl]-4-yl-3,4-dihydro-6-Methyl-2-oxo-5-[(phenylMethoxy)carbonyl]-4-Biphenylmethanol

Suppliers100 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

湖北永阔科技有限公司027-59223108 15972152991 · [email protected]

山东旭晨化工科技有限公司0533-15715337262 15715337262 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

湖北万得化工有限公司15377098680 15377098680 · [email protected]

Related reactions

117 records

New reaction record

HRID 29690As reactantuspto-grants-2008_09

HRID 47092As reactantuspto-grants-1979_11

HRID 53401As reactantuspto-grants-1997_04

HRID 70875As reactantuspto-grants-2014_09

HRID 151213As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 166856As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 182055As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 193025As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

Compound notes

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Basic information