1-(4-Chlorophenyl)cyclopentanecarboxylic acid

HCID 97447CAS 80789-69-1
Substructure searchFind similar structures

Basic information

Standard SMILES
O=C(O)C1(c2ccc(Cl)cc2)CCCC1
InChIKey
QJNFJEMGWIQMJT-UHFFFAOYSA-N
Molecular formula
C12H13ClO2
Average molar mass
224.68 g/mol
Monoisotopic mass
224.0604073

Names & identifiers

Preferred name
1-(4-Chlorophenyl)cyclopentanecarboxylic acid
IUPAC
1-(4-chlorophenyl)cyclopentane-1-carboxylic acid
English name
1-(4-Chlorophenyl)-1-cyclopentanecarboxylic acid
Molecular formula
C12H13ClO2
Molecular weight
224.68

Names & synonyms

1-(4-Chlorophenyl)cyclopentanecarboxylic acid80789-69-1EINECS 279-552-1DTXSID30230636NSC 123457RefChem:74468DTXCID60153127279-552-1InChI=1/C12H13ClO2/c13-10-5-3-9(4-6-10)12(11(14)15)7-1-2-8-12/h3-6H,1-2,7-8H2,(H,14,151-(4-chlorophenyl)cyclopentane-1-carboxylic acid1-(4-Chlorophenyl)-1-cyclopentanecarboxylic acidMFCD00001373
Show more names
ASISCHEM D50961AKOS BBS-00006484TIMTEC-BB SBB000649LABOTEST-BB LT004533841-(4-Chlorophenyl)-1-cyclopentanecarboxylic Acid >1-(4-Chlorophenyl)-1-cyclopentanecarboxylic acid,98%1-(4-Chlorophenyl)-1-cyclopentanecarboxylic acid 98%
Cyclopentanecarboxylic acid, 1-(4-chlorophenyl)-NSC123457AKOS000109357NSC-1234571-(4-chlorophenyl)cyclopentanecarboxylicTS-03205EN300-20611F16013

Database identifiers

CAS
80789-69-1
PubChem CID
97447
DTXSID
DTXSID30230636
EC Number
279-552-1
Nikkaji
J320.311E

Properties

Computed structural properties

XLogP
3.4
Topological polar surface area
37.3 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
2
Rotatable bonds
2
Heavy atoms
15

Physicochemical properties

Melting point
162 · 162-164 °C (lit.)
Boiling point
364.6 · 364.6±35.0 °C(Predicted)
Density
1.169 · 1.1690 (estimate)
storage temp.
2 · 2-8°C
solubility
soluble in Methanol
pka
4.26 · 4.26±0.20(Predicted)

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning 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, 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Safety data

PPE
Eyeshields, Gloves, type N95 (US)
wgk
3
hs_code
29163900
Signal word
Warning
Symbol(GHS)
GHS07
safety_code
24/25

Chemistry & industry

Applications

Uses1-(4-chlorophenyl)-1-cyclopentanecarboxylic acid is a formic acid derivative and can be used as a pharmaceutical synthesis intermediate.

Upstream & downstream products

Suppliers50 total

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]
杭州鸿喜生物医药科技有限公司18989489206 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]

Related reactions

30 records
New reaction record

Linked notes

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