Basic information
- CAS
35271-74-0- Standard SMILES
O=C(O)CC(CC(=O)O)c1ccc(Cl)cc1- InChIKey
URXVLIVRJJNJII-UHFFFAOYSA-N- Molecular formula
- C11H11ClO4
- Average molar mass
- 242.65 g/mol
- Monoisotopic mass
- 242.03458651
Names & identifiers
- Preferred name
- 3-(4-Chlorophenyl) glutarate
- IUPAC
- 3-(4-chlorophenyl)pentanedioic acid
- English name
- 3-(4-Chlorophenyl)glutaric acid
- Molecular formula
- C11H11ClO4
- Molecular weight
- 242.66
Names & synonyms
3-(4-chlorophenyl)pentanedioic acid35271-74-03-(4-Chlorophenyl) glutarateEINECS 252-477-1DTXSID80188759RefChem:492839DTXCID90111250252-477-13-(4-Chlorophenyl)glutaric acidPentanedioic acid, 3-(4-chlorophenyl)-MFCD001902493-(4-CHLOROPHENYL)-PENTANEDIOIC ACID
Show more names
Baclofen impurity CCBI-BB ZERO/006271Baclofen Impurity 3Baclofen Impurity 1-(4-Chlorophenyl)glutaricacid-(p-Chlorophenyl)glutaric Acidb-(p-Chlorophenyl)glutaric Acid
b-(4-Chlorophenyl) glutaric acid3-(p-Chlorophenyl)glutaric acidBaclofen EP Impurity CMaybridge1_006241VGC932VYC6Oprea1_702129SCHEMBL391659CS-WAA0108
Database identifiers
- CAS
35271-74-0- PubChem CID
- 607276
- DTXSID
DTXSID80188759- UNII
- VGC932VYC6
- EC Number
- 252-477-1
- Nikkaji
- J260.565A
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 74.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 243
Physicochemical properties
- Melting point
- 164 · 164-166°C
- Boiling point
- 394.4 · 394.4±27.0 °C(Predicted)
- Density
- 1.396 · 1.396±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Soluble in dimethyl sulfoxide. Slightly soluble in methanol.
- form
- Solid
- pka
- 4.01 · 4.01±0.10(Predicted)
- color
- White to Light Yellow
- BRN
- 1976828 · 1976828
- InChI
- InChI=1S/C11H11ClO4/c12-9-3-1-7(2-4-9)8(5-10(13)14)6-11(15)16/h1-4,8H,5-6H2,(H,13,14)(H,15,16)
- InChIKey
- URXVLIVRJJNJII-UHFFFAOYSA-N
- SMILES
- C(O)(=O)CC(C1=CC=C(Cl)C=C1)CC(O)=O
- CAS DataBase Reference
- 35271 · 35271-74-0(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (11.1%): 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 9 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationStatus: Active Update: 31-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/25925
Hazard Classes and CategoriesSkin Irrit. 2 (88.9%)
Safety data
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 26-36
- hazard_class
- IRRITANT
- Hazard statements
- H315-H319-H335
- REACH Registrations
- Active
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
Uses3-(4-Chlorophenyl)glutaric Acid (cas# 35271-74-0) is a compound useful in organic synthesis. Baclofen Impurity 1
Upstream & downstream products
Upstream raw materials
Suppliers100 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
济南百隆化学有限公司[email protected] · [email protected]
Changzhou Carman Chemical Co., Ltd.15061933924
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
怀化元研达生物技术有限责任公司18711085600 · [email protected]
武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]
Related reactions
4 records
Compound notes
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