CAS 18144-47-3 Benzoic acid, 4-amino-, 1,1-dimethylethyl ester (HCID 233272)

Names & identifiers

Preferred name: Benzoic acid, 4-amino-, 1,1-dimethylethyl ester
IUPAC: tert-butyl 4-aminobenzoate
English name: tert-Butyl 4-aminobenzoate
Molecular formula: C11H15NO2
Molecular weight: 193.24

Names & synonyms

Benzoic acid, 4-amino-, 1,1-dimethylethyl esterRefChem:565947629-537-4tert-Butyl 4-aminobenzoate18144-47-34-Aminobenzoic Acid tert-Butyl EsterTERT-BUTYL-4-AMINOBENZOATEMFCD00665790T-Butyl 4-aminobenzoate1,1-dimethylethyl 4-aminobenzoatetert-Butyl4-aminobenzoate4-Amino-benzoic acid tert-butyl ester

Show more names

BUTTPARK 14\02-67tert-Butyl 4-aminobeert-butyl4-aminobenzoateTert-Butyl p-aMinobenzoatetert-butyl 4-azanylbenzoate4-(tert-Butoxycarbonyl)anilinetert-Butyl 4-Aminobenzoate >tert-butyl 4-aminobenzoate 98%

NSC31647t-butyl-4-aminobenzoate4-tert.butoxycarbonyl-anilinetert.-butyl 4-amino-benzoateSCHEMBL3801524-tert.butyloxycarbonyl-anilineDTXSID002834574-aminobenzoic acid t-butyl ester

Database identifiers

CAS: 18144-47-3
PubChem CID: 233272
DTXSID: DTXSID00283457
EC Number: 629-537-4
Nikkaji: J870.258F

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 52.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 14
Formal charge: 0
Complexity: 200

Physicochemical properties

Melting point: 108 · 108-110 °C
Boiling point: 322.4 · 322.4±15.0 °C(Predicted)
Density: 1.078 · 1.078±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
form: powder to crystal
pka: 2.43 · 2.43±0.10(Predicted)
color: White to Light yellow to Light orange
BRN: 2803178 · 2803178
Major Application: peptide synthesis
InChI: InChI=1S/C11H15NO2/c1-11(2,3)14-10(13)8-4-6-9(12)7-5-8/h4-7H,12H2,1-3H3
InChIKey: KYORUZMJUKHKFS-UHFFFAOYSA-N
SMILES: C(OC(C)(C)C)(=O)C1=CC=C(N)C=C1
CAS DataBase Reference: 18144 · 18144-47-3(CAS DataBase Reference)
UNSPSC Code: 12352209 · 12352209
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
F: 10 · 10-34
Hazard Note: Irritant
HS Code: 29224999 · 29224999
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

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 (97.7%): 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)

Aggregated GHS information provided per 43 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.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.7%)

Safety data

F: 10-34
PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29224999
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 1 item

Usestert-Butyl 4-aminobenzoate can be used to synthesise structural units for antifolate and a novel liver-targeted coupling of PSN-357, a glycogen phosphorylase inhibitor for the treatment of diabetes. It can also be used in the synthesis of tert-butyl 4-aminobenzoate n-substituted derivatives[1].