4-(4-Chlorophenoxy)butanoic acid
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Basic information
- CAS
3547-07-7- Standard SMILES
O=C(O)CCCOc1ccc(Cl)cc1- InChIKey
SIYAHZSHQIPQLY-UHFFFAOYSA-N- Molecular formula
- C10H11ClO3
- Average molar mass
- 214.64 g/mol
- Monoisotopic mass
- 214.0396719
Names & identifiers
- Preferred name
- 4-(4-Chlorophenoxy)butanoic acid
- IUPAC
- 4-(4-chlorophenoxy)butanoic acid
- English name
- 4-(P-CHLOROPHENOXY)BUTYRIC ACID
- Molecular formula
- C10H11ClO3
- Molecular weight
- 214.65
Names & synonyms
4-(4-Chlorophenoxy)butanoic acid4-(p-Chlorophenoxy)butyric acid4-(4-Chlorophenoxy)butyric acid4-CPBButyric acid, 4-(p-chlorophenoxy)-4-(4-CPB).gamma.-(4-Chlorophenoxy)butyric acidDTXSID70188980gamma-(4-Chlorophenoxy)butyric acidNSC 1905624-(4-CHLOROPHENOXY) BUTYRIC ACIDRefChem:287927
Show more names
AKOS B030625TIMTEC-BB SBB008253OTAVA-BB BB7020401725ASINEX-REAG BAS 14577961
DTXCID30111471SIYAHZSHQIPQLY-UHFFFAOYSA-N3547-07-74-(4-Chloro-phenoxy)-butyric acidMFCD00040911Butanoic acid, 4-(4-chlorophenoxy)-NSC-1905624-(4-Chlorophenoxy)butanoicacid
Database identifiers
- CAS
3547-07-7- PubChem CID
- 19077
- DTXSID
DTXSID70188980- UNII
- BZ9CW3GLD8
- EC Number
- 109-978-4
- Nikkaji
- J7.965K
Properties
Computed structural propertiesFilling in
- XLogP
- 2.4
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 176
Physicochemical properties
- Melting point
- 120 °C · 120 °C
- Boiling point
- 308.11 °C · 308.11°C (rough estimate)
- Density
- 1.2413 · 1.2413 (rough estimate)
- refractive index
- 1.539 · 1.5390 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- form
- solid
- pka
- 4.58 · 4.58±0.10(Predicted)
- Appearance
- White to off-white Solid
- Water Solubility
- 0.11 g/L · 0.11g/L(25 ºC)
- InChI
- 1S/C10H11ClO3/c11-8-3-5-9(6-4-8)14-7-1-2-10(12)13/h3-6H,1-2,7H2,(H,12,13)
- InChIKey
- SIYAHZSHQIPQLY-UHFFFAOYSA-N
- SMILES
- O=C(CCCOC1=CC=C(C=C1)Cl)O
- UNSPSC Code
- 12352106 · 12352106
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
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
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P305+P354+P338, P317, P330, 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 CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- WGK 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 OralEye Dam. 1
- Precautionary statements
- P261-P305+P351+P338
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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