2-(Bicyclo[1.1.1]pentan-1-yl)acetic Acid - CAS 131515-31-6

Catalog:	BB073071
Product Name:	2-(Bicyclo[1.1.1]pentan-1-yl)acetic Acid
CAS:	131515-31-6
Synonyms:	2-(Bicyclo[1.1.1]pentan-1-yl)acetic acid; Bicyclo[1.1.1]pentane-1-acetic acid; 2-(1-bicyclo[1.1.1]pentanyl)acetic acid; 2-{bicyclo[1.1.1]pentan-1-yl}acetic acid; Bicyclo[1.1.1]pentane-1-aceticacid

Technical Data

Safety and Hazards

Computed Properties

IUPAC Name:	2-(1-bicyclo[1.1.1]pentanyl)acetic acid
Molecular Weight:	126.15
Molecular Formula:	C7H10O2
Canonical SMILES:	C1C2CC1(C2)CC(=O)O
InChI:	InChI=1S/C7H10O2/c8-6(9)4-7-1-5(2-7)3-7/h5H,1-4H2,(H,8,9)
InChI Key:	ZXUMFNBFVORNQL-UHFFFAOYSA-N

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	145
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	126.068079557
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	126.068079557
Rotatable Bond Count:	2
Topological Polar Surface Area:	37.3Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.3