CAS 37687-57-3 Chloroisovaniline (HCID 603956)

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Basic information

CAS: 37687-57-3
Standard SMILES: COc1ccc(C=O)c(Cl)c1O
InChIKey: DTMJGFBJQBQOIA-UHFFFAOYSA-N
Molecular formula: C8H7ClO3
Average molar mass: 186.59 g/mol
Monoisotopic mass: 186.0083718

Names & identifiers

Preferred name: Chloroisovaniline
IUPAC: 2-chloro-3-hydroxy-4-methoxybenzaldehyde
English name: 2-Chloro-3-hydroxy-4-methoxybenzaldehyde
Molecular formula: C8H7ClO3
Molecular weight: 186.59

Names & synonyms

2-Chloro-3-hydroxy-4-methoxybenzaldehyde37687-57-32-ChloroisovanillinChloroisovaniline2-Chloro-3-hydroxy-p-anisaldehyde8XV7BKD7BXEINECS 253-627-9Benzaldehyde, 2-chloro-3-hydroxy-4-methoxy-DTXSID60191125RefChem:575862DTXCID70113616253-627-9

Show more names

AKOS B028960chloroisovanilinTIMTEC-BB SBB003704a-Bromo-5'-fluoro-3'-methoxyacetophenone2-Chloro-3-hydroxy-4-methoxybenzaldehyde 97%

MFCD03425852UNII-8XV7BKD7BXSCHEMBL1299161SBB003704STK399886AKOS000312946AS-19237SY107411

Database identifiers

CAS: 37687-57-3
PubChem CID: 603956
DTXSID: DTXSID60191125
UNII: 8XV7BKD7BX
EC Number: 253-627-9
Nikkaji: J261.231C

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 162

Physicochemical properties

Melting point: 204 · 204-208 °C(lit.)
Boiling point: 291.3 · 291.3±35.0 °C(Predicted)
Density: 1.377 · 1.377±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
form: solid
pka: 7.77 · 7.77±0.15(Predicted)
Appearance: White to off-white Solid
InChI: 1S/C8H7ClO3/c1-12-6-3-2-5(4-10)7(9)8(6)11/h2-4,11H,1H3
InChIKey: DTMJGFBJQBQOIA-UHFFFAOYSA-N
SMILES: [H]C(=O)c1ccc(OC)c(O)c1Cl
FDA UNII: 8 XV7BKD7BX · 8XV7BKD7BX
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335

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 41 reports by companies from 4 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.