1-Cyclohexene-1-carboxylic acid - CAS 636-82-8

Name: 1-Cyclohexene-1-carboxylic acid
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB032239
Product Name:	1-Cyclohexene-1-carboxylic acid
CAS:	636-82-8
Synonyms:	cyclohexene-1-carboxylic acid

Technical Data

IUPAC Name:	cyclohexene-1-carboxylic acid
Description:	1-Cyclohexene-1-carboxylic acid (CAS# 636-82-8) is a reagent used in the synthesis and optimization of small-molecule HIV-1 entry inhibitors. Also used in the stereoselective synthesis of diazabicyclic β-lactams for antimicrobial activity.
Molecular Weight:	126.15
Molecular Formula:	C7H10O2
Canonical SMILES:	C1CCC(=CC1)C(=O)O
InChI:	InChI=1S/C7H10O2/c8-7(9)6-4-2-1-3-5-6/h4H,1-3,5H2,(H,8,9)
InChI Key:	NMEZJSDUZQOPFE-UHFFFAOYSA-N
Boiling Point:	133-135 °C (15 mmHg)
Melting Point:	35-39 °C
Purity:	95 %
Density:	1.101 g/cm³
Appearance:	Clear solid.
Storage:	Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
MDL:	MFCD00001545
LogP:	1.57140

GHS Hazard Statement:	H314 (95.45%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement:	P260, P264, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P363, P405, and P501
Signal Word:	Danger

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Complexity:	147
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:	1
Topological Polar Surface Area:	37.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.7