CAS 97-50-7 5-Chloro-2,4-dimethoxyaniline (HCID 66807)

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Basic information

CAS: 97-50-7
Standard SMILES: COc1cc(OC)c(Cl)cc1N
InChIKey: OLCMNCWEUMBNIS-UHFFFAOYSA-N
Molecular formula: C8H10ClNO2
Average molar mass: 187.62 g/mol
Monoisotopic mass: 187.04000624

Names & identifiers

Preferred name: 5-Chloro-2,4-dimethoxyaniline
IUPAC: 5-chloro-2,4-dimethoxyaniline
English name: 5-Chloro-2,4-dimethoxyaniline
Molecular formula: C8H10ClNO2
Molecular weight: 187.62

Names & synonyms

5-Chloro-2,4-dimethoxyaniline97-50-7ITR AmineBenzenamine, 5-chloro-2,4-dimethoxy-5-Chloro-2,4-dimethoxyaminobenzeneNSC 50657Aniline, 5-chloro-2,4-dimethoxy-3-Chloro-4,6-dimethoxyanilineLZ646979LA5-chloro-2,4-dimethoxyphenylamineEINECS 202-586-5NSC-50657

Show more names

oxoaluminumTIMTEC-BB SBB003682CHLORODIMETHOXYANILINE2,4-DIMETHOXY-5-CHLORANILINE5-CHLOR-2,4 DIMETHOXY ANILINE5-CHLORO-2-METHOXY-P-ANISIDINE

5-CHLORO-2,4-DIMETHOXYBENZENAMINEDTXSID1059153(3-CHLORO-4,6-DIMETHOXYPHENYL)AMINERefChem:534370DTXCID5049023Aniline, 5-chloro-2,4-dimethoxy-(8CI)202-586-52,4-dimethoxy-5-chloroaniline

Database identifiers

CAS: 97-50-7
PubChem CID: 66807
DTXSID: DTXSID1059153
ChEMBL: CHEMBL1469530
UNII: LZ646979LA
EC Number: 202-586-5
Nikkaji: J60.214K

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 44.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 145

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physicochemical properties

Melting point: 89 · 89-92 °C
Boiling point: 305.4 · 305.4±37.0 °C(Predicted)
Density: 1.2384 · 1.2384 (rough estimate)
refractive index: 1.556 · 1.5560 (estimate)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
pka: 4.08 · 4.08±0.10(Predicted)
form: Solid
color: Paple purple
BRN: 2211013 · 2211013
CAS DataBase Reference: 97 · 97-50-7(CAS DataBase Reference)
FDA UNII: 646979 LA · LZ646979LA
EPA Substance Registry System: 5 · 5-Chloro-2,4-dimethoxyaniline (97-50-7)

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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationTP - indicates a substance that is the subject of a proposed TSCA section 4 test rule.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

wgk: 3
tsca: TSCA listed
ridadr: UN 3077 9/PG 3
hs_code: 2922290090
risk_code: 36/37/38-51/53
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,N
safety_code: 37/39-26-61
hazard_class: 9
Hazard statements: H315-H319-H335
Limited Quantities: 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338