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170853-04-0 molecular structure
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tert-butyl N-[(3-formylphenyl)methyl]carbamate

ChemBase ID: 92910
Molecular Formular: C13H17NO3
Molecular Mass: 235.27898
Monoisotopic Mass: 235.12084341
SMILES and InChIs

SMILES:
O=Cc1cc(ccc1)CNC(=O)OC(C)(C)C
Canonical SMILES:
O=Cc1cccc(c1)CNC(=O)OC(C)(C)C
InChI:
InChI=1S/C13H17NO3/c1-13(2,3)17-12(16)14-8-10-5-4-6-11(7-10)9-15/h4-7,9H,8H2,1-3H3,(H,14,16)
InChIKey:
JORXNWZTJLYRQA-UHFFFAOYSA-N

Cite this record

CBID:92910 http://www.chembase.cn/molecule-92910.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-[(3-formylphenyl)methyl]carbamate
IUPAC Traditional name
tert-butyl N-[(3-formylphenyl)methyl]carbamate
Synonyms
tert-butyl 3-formylbenzylcarbamate
tert-Butyl (3-formylbenzyl)carbamate
3-Formylbenzylamine, N-BOC protected
3-(Aminomethyl)benzaldehyde, N-BOC protected 90%
CAS Number
170853-04-0
MDL Number
MFCD06659091
PubChem SID
162079608
PubChem CID
2794834

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2794834 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.339436  H Acceptors
H Donor LogD (pH = 5.5) 2.303614 
LogD (pH = 7.4) 2.303614  Log P 2.303614 
Molar Refractivity 65.9884 cm3 Polarizability 25.172998 Å3
Polar Surface Area 55.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
59°C expand Show data source
Storage Warning
Harmful/Irritant/Store under Argon expand Show data source
Purity
90% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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