Benzylmalonic acid

HCID 12031

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Basic information

CAS: 616-75-1
Standard SMILES: O=C(O)C(Cc1ccccc1)C(=O)O
InChIKey: JAEJSNFTJMYIEF-UHFFFAOYSA-N
Molecular formula: C10H10O4
Average molar mass: 194.18 g/mol
Monoisotopic mass: 194.0579088

Names & identifiers

Preferred name: Benzylmalonic acid
IUPAC: 2-benzylpropanedioic acid
English name: Benzylmalonic acid
Molecular formula: C10H10O4
Molecular weight: 194.18

Names & synonyms

Benzylmalonic acid616-75-12-BenzylmalonatePropanedioic acid, (phenylmethyl)-MALONIC ACID, BENZYL-1,1-Ethanedicarboxylic acid, 2-phenyl-9BJY4TT4MHAI3-23865NSC-8068DTXSID00210607RefChem:566973DTXCID90133098

Show more names

NSC 8068benzyl-malonicaciBenzlmalonic acid2-benzylmalonicacidRARECHEM DK HC T302BENZYLMALONCI ACIDE

210-491-52-Benzylmalonic acid2-benzylpropanedioic acidUSAF XR-36Malonic acid, 2-benzyl-Benzomalonate acidMFCD00004261Racecadotril Impurity L

Database identifiers

CAS: 616-75-1
PubChem CID: 12031
DTXSID: DTXSID00210607
ChEMBL: CHEMBL3799891
UNII: 9BJY4TT4MH
EC Number: 210-491-5
Nikkaji: J21.565A

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 74.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 14
Formal charge: 0
Complexity: 204

Physicochemical properties

Melting point: 117 · 117-120 °C (lit.)
Boiling point: 290.62 °C · 290.62°C (rough estimate)
Density: 1.2534 · 1.2534 (rough estimate)
refractive index: 1.543 · 1.5430 (estimate)
storage temp.: Refrigerator
solubility: Chloroform, DMSO, Ethyl Acetate, Methanol
form: Solid
pka: 3.18 · 3.18±0.10(Predicted)
color: Pale Yellow
BRN: 643530 · 643530
InChI: InChI=1S/C10H10O4/c11-9(12)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)(H,13,14)
InChIKey: JAEJSNFTJMYIEF-UHFFFAOYSA-N
SMILES: C(O)(=O)C(CC1=CC=CC=C1)C(O)=O
CAS DataBase Reference: 616 · 616-75-1(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 9 BJY4TT4MH · 9BJY4TT4MH
NIST Chemistry Reference: Benzylmalonic acid(616-75-1)
UNSPSC Code: 12162002 · 12162002
NACRES: 23 · NA.23
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-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
RTECS: 525000 · OO0525000
HS Code: 29173990 · 29173990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.