CAS 4547-57-3 Acetic acid, (p-butoxyphenyl)- (HCID 78304)

Names & identifiers

Preferred name: Acetic acid, (p-butoxyphenyl)-
IUPAC: 2-(4-butoxyphenyl)acetic acid
English name: 4-n-Butoxyphenylacetic acid
Molecular formula: C12H16O3
Molecular weight: 208.25

Names & synonyms

4547-57-34-Butoxyphenylacetic acid4-n-Butoxyphenylacetic acidBenzeneacetic acid, 4-butoxy-Acetic acid, (p-butoxyphenyl)-p-Butoxyphenylacetic acid4-Butoxybenzeneacetic acid(p-Butoxyphenyl)acetic acidEINECS 224-904-1BRN 11055345P55RDR58CDTXSID00196518

Show more names

RARECHEM AL BO 0483TIMTEC-BB SBB007692Bufexamac impurity ABufexamac EP Impurity AButoxyphenyl acetic acidBufexamac impurity A CRS4-butoxybenzeneaceticacid

4-N-BUTOXYBENZENEACETIC ACIDBENZENEACETIC ACID, P-BUTOXY-ACETIC ACID, (4-BUTOXYPHENYL)-RefChem:552009DTXCID40119009Benzeneacetic acid, 4-butoxy-(9CI)224-904-12-(4-butoxyphenyl)acetic acid

Database identifiers

CAS: 4547-57-3
PubChem CID: 78304
DTXSID: DTXSID00196518
UNII: 5P55RDR58C
EC Number: 224-904-1
Nikkaji: J27.556E

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 6
Heavy atoms: 15
Formal charge: 0
Complexity: 183

Physicochemical properties

Melting point: 82 · 82-88 °C
Boiling point: 86 · 86-87 °C(Press: 1 Torr)
Density: 1.093 · 1.093±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
solubility: soluble in Methanol
form: powder to crystal
pka: 4.45 · 4.45±0.10(Predicted)
color: White to Light yellow
BRN: 1105534 · 1105534
InChI: 1S/C12H16O3/c1-2-3-8-15-11-6-4-10(5-7-11)9-12(13)14/h4-7H,2-3,8-9H2,1H3,(H,13,14)
InChIKey: KLJMYYFCWBVKEE-UHFFFAOYSA-N
SMILES: CCCCOc1ccc(CC(O)=O)cc1
CAS DataBase Reference: 4547 · 4547-57-3(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 5 P55RDR58C · 5P55RDR58C
UNSPSC Code: 41116107 · 41116107
NACRES: 24 · NA.24
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P264-P270-P301+P312-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 2 · 2
RTECS: 6945000 · AF6945000
HS Code: 2914.79 · 2914.79.4000
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (97.8%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (97.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (95.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.