2-Phenylcyclopropane-1-carboxylic acid

HCID 70323

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Basic information

CAS: 5685-38-1
Standard SMILES: O=C(O)C1CC1c1ccccc1
InChIKey: AHDDRJBFJBDEPW-UHFFFAOYSA-N
Molecular formula: C10H10O2
Average molar mass: 162.18 g/mol
Monoisotopic mass: 162.06807956

Overview

inhibits 1-aminocyclopropane-1-carboxylic acid oxidase; structure in first source

Names & identifiers

Preferred name: 2-Phenylcyclopropane-1-carboxylic acid
IUPAC: 2-phenylcyclopropane-1-carboxylic acid
English name: 2-Phenyl-cyclopropanecarboxylic acid
Molecular formula: C10H10O2
Molecular weight: 162.19

Names & synonyms

5685-38-12-phenylcyclopropane-1-carboxylic acidt-PCP-DCARefChem:478162675-510-52-Phenyl-cyclopropanecarboxylic acidMFCD00066860Cyclopropanecarboxylic acid, 2-phenyl-NSC2458552-phenyl-1-cyclopropanecarboxylic acidcis-1-Phenylcyclopropane-2-carboxylic acidrel-((1S,2R)-2-Phenylcyclopropane-1-carboxylic acid)

Show more names

AKOS B022610AKOS MSC-0115TIMTEC-BB SBB0039442-Phenylcyclopropane-1-carboxylic acid 95+%1-Carboxy-2-phenylcyclopropane, (2-Carboxycycloprop-1-yl)benzene

rac trans-2-Phenylcyclopropanecarboxylic-d5 AcidOprea1_2554367V3W75X6M21-Carboxy-2-phenylcyclopropane107077-95-2rel-((1R,2R)-2-Phenylcyclopropanecarboxylic acid)2-Phenyl-1-cyclopropanecarboxylic acid, cis-(+/-)-Cambridge id 5100597

Database identifiers

CAS: 5685-38-1、939-89-9
PubChem CID: 70323
DTXSID: DTXSID80901142
EC Number: 675-510-5
Nikkaji: J81.078I

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 182

Physicochemical properties

Melting point: 89 · 89-90 °C(Solv: water (7732-18-5))
Boiling point: 317.1 · 317.1±31.0 °C(Predicted)
Density: 1.25 · 1.250±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: solid
pka: 4.57 · 4.57±0.10(Predicted)
color: White
InChI: InChI=1S/C10H10O2/c11-10(12)9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6H2,(H,11,12)
InChIKey: AHDDRJBFJBDEPW-UHFFFAOYSA-N
SMILES: C1(C(O)=O)CC1C1=CC=CC=C1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Hazard Codes: Xi
Hazard Note: Irritant
HS Code: 2916399090 · 2916399090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

hs_code: 2916399090
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313