CAS 1135-15-5 3-Hydroxy-4-methoxybenzenepropanoic acid (HCID 2752054)

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Basic information

CAS: 1135-15-5
Standard SMILES: COc1ccc(CCC(=O)O)cc1O
InChIKey: ZVIJTQFTLXXGJA-UHFFFAOYSA-N
Molecular formula: C10H12O4
Average molar mass: 196.2 g/mol
Monoisotopic mass: 196.07355886

Names & identifiers

Preferred name: 3-Hydroxy-4-methoxybenzenepropanoic acid
IUPAC: 3-(3-hydroxy-4-methoxyphenyl)propanoic acid
English name: 3-(3-Hydroxy-4-methoxyphenyl)propionic acid
Molecular formula: C10H12O4
Molecular weight: 196.2

Names & synonyms

1135-15-53-(3-HYDROXY-4-METHOXYPHENYL)PROPIONIC ACID3-Hydroxy-4-methoxybenzenepropanoic acidHydroisoferulic AcidBenzenepropanoic acid, 3-hydroxy-4-methoxy-UNII-4AC7M5U2UE4AC7M5U2UEDTXSID70150425HYDROCINNAMIC ACID, 3-HYDROXY-4-METHOXY-.BETA.-(3-HYDROXY-4-METHOXYPHENYL)PROPIONIC ACIDRefChem:94162beta-(3-Hydroxy-4-methoxyphenyl)propionic Acid

Show more names

Dihydroisoferulic acid (Standard)3-(3-Hydroxy-4-methoxyphenyl)propanoicaciβ-(3-Hydroxy-4-Methoxyphenyl)propionic Acid3-(3-HYDROXY-4-METHOXYPHENYL)PROPIONIC ACID USP/EP/BP

DTXCID20729163-(3-hydroxy-4-methoxyphenyl)propanoic acidDihydroisoferulic acid3-Hydroxy-4-methoxy-benzenepropanoic Acid3-(3-Hydroxy-4-methoxyphenyl)propionic Acid (Dihydroisoferulic Acid)MFCD014445193-(3-hydroxy-4-methoxyphenyl) propionic acidSCHEMBL490726

Database identifiers

CAS: 1135-15-5
PubChem CID: 2752054

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 66.8 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 14
Formal charge: 0
Complexity: 193

Physicochemical properties

Melting point: 145 · 145-147°C
Boiling point: 378.8 · 378.8±27.0 °C(Predicted)
Density: 1.259 · 1.259±0.06 g/cm3(Predicted)
storage temp.: -20 °C · -20°C Freezer
solubility: Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
form: Solid
pka: 4.73 · 4.73±0.10(Predicted)
color: White to Off-White
InChI: 1S/C10H12O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13)
InChIKey: ZVIJTQFTLXXGJA-UHFFFAOYSA-N
SMILES: COc1ccc(CCC(O)=O)cc1O
FDA UNII: 4 AC7M5U2UE · 4AC7M5U2UE
UNSPSC Code: 41116107 · 41116107
NACRES: 24 · NA.24
Symbol(GHS): 7 · GHS07
Signal word: Warning

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Safety data

wgk: WGK 3
risk_code: 22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H319-H315-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P