4-Biphenylcarboxylic acid, 4'-chloro-

HCID 616002

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Basic information

CAS: 5748-41-4
Standard SMILES: O=C(O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: FIMRRWLTRBEAOM-UHFFFAOYSA-N
Molecular formula: C13H9ClO2
Average molar mass: 232.66 g/mol
Monoisotopic mass: 232.02910721

Names & identifiers

Preferred name: 4-Biphenylcarboxylic acid, 4'-chloro-
IUPAC: 4-(4-chlorophenyl)benzoic acid
English name: 4'-CHLORO-BIPHENYL-4-CARBOXYLIC ACID
Molecular formula: C13H9ClO2
Molecular weight: 232.66

Names & synonyms

5748-41-44'-Chloro-4-biphenylcarboxylic acid4-Biphenylcarboxylic acid, 4'-chloro-DTXSID10206096RefChem:290380DTXCID101285874'-Chloro-[1,1'-biphenyl]-4-carboxylic acid4-(4-chlorophenyl)benzoic acid4'-Chloro-biphenyl-4-carboxylic acid4'-chlorobiphenyl-4-carboxylic acid4'-Chloro[1,1'-biphenyl]-4-carboxylic acidMFCD03424592

Show more names

AKOS BAR-0007RARECHEM AL BE 12394-(4-Chlorophenyl)benzoic acid 95%

[1,1'-Biphenyl]-4-carboxylic acid, 4'-chloro-4-Biphenyl-4'-chloro-carboxylic acidCHEMBL1057864''-Chloro-biphenyl-4-carboxylic acid2X-07024'-Chloro[1,1'-biphenyl]-4-carboxylic acid #4-[4-Chlorophenyl]benzoic acid4 inverted exclamation mark -Chloro-[1,1 inverted exclamation mark -biphenyl]-4-carboxylic Acid

Database identifiers

CAS: 5748-41-4
PubChem CID: 616002
DTXSID: DTXSID10206096
ChEMBL: CHEMBL105786
EC Number: 804-082-6
Nikkaji: J1.585.417K

Properties

Computed structural properties

XLogP: 4.5
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 16
Formal charge: 0
Complexity: 238

Physicochemical properties

Melting point: 293 · 293-296°C
Boiling point: 398.5 · 398.5±25.0 °C(Predicted)
Density: 1.298 · 1.298±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: Solid
pka: 4.08 · 4.08±0.10(Predicted)
Appearance: White to off-white Solid
InChI: 1S/C13H9ClO2/c14-12-7-5-10(6-8-12)9-1-3-11(4-2-9)13(15)16/h1-8H,(H,15,16)
InChIKey: FIMRRWLTRBEAOM-UHFFFAOYSA-N
CAS DataBase Reference: 5748 · 5748-41-4(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07,GHS09
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335-H411
Precautionary statements: 273 · P273-P301+P312+P330-P302+P352-P305+P351+P338
target organs: Respiratory system
Hazard Codes: Xi,N,Xn
Risk Statements: 22 · 22-36/37/38-51/53
Safety Statements: 26 · 26-61
RIDADR: 3077 · UN 3077 9 / PGIII
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 2916399090 · 2916399090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralAquatic · Acute Tox. 4 OralAquatic Chronic 2Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, 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.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

wgk: 3
ridadr: UN 3077 9 / PGIII
hs_code: 2916399090
risk_code: 22-36/37/38-51/53
Signal word: Warning
Symbol(GHS): GHS07,GHS09
hazard_code: Xi,N,Xn
safety_code: 26-61
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H302-H315-H319-H335-H411
Hazard Classifications: Acute Tox. 4 OralAquatic Chronic 2Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P273-P301+P312+P330-P302+P352-P305+P351+P338